lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)Cc1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)cc1
InChIKey: JWHYKKKANGIQHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 5.85 nM (pChEMBL 8.229999542236328)
Descriptors: MW 396.49, ALogP 4.28, HBA 4, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccccc2)cc1
InChIKey: JIVGZFFEZKZOGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 396.49, ALogP 4.28, HBA 4, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): CN(C)Cc1cccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccccc2)c1
InChIKey: JROUHZIBVBIHNE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.49, ALogP 4.28, HBA 4, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): CN(C)Cc1cccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccccc2)c1
InChIKey: SNFZYJVSHCYGBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 396.49, ALogP 4.28, HBA 4, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(CN(C)C)cc2)cc1
InChIKey: UMCZUCYEMNNRPS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 453.59, ALogP 4.35, HBA 5, HBD 2, PSA 64.26, QED 0.45
Compound (SMILES): CC(C)c1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccc(CN(C)C)cc2)cc1
InChIKey: PRXUVUNGLYWTRB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.58, ALogP 5.41, HBA 4, HBD 2, PSA 61.02, QED 0.44
Compound (SMILES): Cc1ccc(C2c3n[nH]c(=O)c4cccc(c34)NC2c2ccc(CN(C)C)cc2)cc1
InChIKey: GVSORFPHFXQBDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 410.52, ALogP 4.59, HBA 4, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: RSPLYJPLQFFQNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 464.49, ALogP 5.3, HBA 4, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2ccc(F)cc2)cc1
InChIKey: QOITWWGIMYRLSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 414.48, ALogP 4.42, HBA 4, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(C2Nc3cc(F)cc4c(=O)[nH]nc(c34)C2c2ccccc2)cc1
InChIKey: AYGBRSIXAPSSRF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 3.29 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.48, ALogP 4.42, HBA 4, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: IWRVBCSYTDOZME-BZKUTMRRSA-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 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 529.68, ALogP 7.13, HBA 5, HBD 1, PSA 70.14, QED 0.21
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: AAQLKKAYTCZUKU-AFPLUKJUSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 543.71, ALogP 7.52, HBA 5, HBD 1, PSA 70.14, QED 0.18
Compound (SMILES): Nc1nc2ccccc2c(=O)n1CC1CCCO1
InChIKey: SEZMCAGTLCFNGS-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 245.28, ALogP 1.16, HBA 5, HBD 1, PSA 70.14, QED 0.86
Compound (SMILES): NCC(O)CNc1ccc([N+](=O)[O-])cc1Cl
InChIKey: NZJQJVVJMZHOKM-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 245.67, ALogP 0.98, HBA 5, HBD 3, PSA 101.42, QED 0.53
Compound (SMILES): Nc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: RYXSOPRSCTXCTD-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 215.28, ALogP 2.65, HBA 4, HBD 1, PSA 43.32, QED 0.63
Compound (SMILES): Cc1[nH]nc(Nc2ccccc2)c1N
InChIKey: LLTULYHJQNFOLD-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 188.23, ALogP 2.04, HBA 3, HBD 3, PSA 66.73, QED 0.68
Compound (SMILES): CNC(=O)C1CCC(c2nsc3ccccc23)CC1
InChIKey: DIVDXOWVTSMQMN-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 274.39, ALogP 3.32, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIKey: MMAJXKGUZYDTHV-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 239.32, ALogP 2.45, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)NS(=O)(=O)Cc1ccccc1
InChIKey: HFQLWLOLJSZFLP-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Displacement of pepstatin A from recombinant Plasmodium falciparum plasmepsin 2 by NMR analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 213.3, ALogP 1.51, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: VBWCDXJRQBKNIN-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.43, ALogP 5.52, HBA 4, HBD 2, PSA 57.53, QED 0.47
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c(-c2ccc(F)cc2)sc2cc(O)ccc12
InChIKey: ZJCWMNAKHBTFFX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.4, ALogP 6.66, HBA 3, HBD 1, PSA 37.3, QED 0.3
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c(-c2ccc(Cl)cc2)sc2cc(O)ccc12
InChIKey: IHWIPQOMCHCLQX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.85, ALogP 7.18, HBA 3, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): Oc1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(O)ccc23)cc1
InChIKey: MCTBDHKWASVVRV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 352.39, ALogP 5.91, HBA 4, HBD 2, PSA 49.69, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: PAXGRLPLZISMOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 436.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.49, ALogP 5.05, HBA 5, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): O=C(c1ccc(O)cc1)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
InChIKey: OFXGEPSXIVRDOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 364.4, ALogP 5.35, HBA 4, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): CN(C)c1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: NAGQCSWLBYRBIK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.47, ALogP 5.71, HBA 4, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIKey: MSKWRNWYTDIDQD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 717.1 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.43, ALogP 5.95, HBA 3, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
InChIKey: AUGATXQNUDVPAJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 366.39, ALogP 5.78, HBA 3, HBD 1, PSA 37.3, QED 0.47
Compound (SMILES): CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)cc3F)cc2)CC1
InChIKey: STNDOZHUBWEGIQ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 424.61, ALogP 3.77, HBA 4, HBD 0, PSA 12.96, QED 0.72
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cc(F)c(CN4CCCN(C)CC4)c(F)c3)cc2)CC1
InChIKey: YHIAWZNILKZQHL-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 442.6, ALogP 3.91, HBA 4, HBD 0, PSA 12.96, QED 0.7
Compound (SMILES): CN1CCNCC(Cc2ccc3ncccc3c2)C1
InChIKey: REFLGCZWCBZLRY-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 255.36, ALogP 1.93, HBA 3, HBD 1, PSA 28.16, QED 0.89
Compound (SMILES): CN1CCCN(Cc2ccc3ncccc3c2)CC1
InChIKey: DIQRHBUDTKMUNJ-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 255.36, ALogP 2.37, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CN1CCCN(Cc2ccc3ccccc3c2)CC1
InChIKey: LBYSAHLSOCYWOF-UHFFFAOYSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled ATP regeneration assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 254.38, ALogP 2.98, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): O=C(O)Cc1cnc(Nc2n[nH]c3ccc(-c4ncccc4Cl)cc23)s1
InChIKey: WEPHZUOLCWCEHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 385.84, ALogP 4.11, HBA 6, HBD 3, PSA 103.79, QED 0.48
Compound (SMILES): Nc1n[nH]c2ccn(-c3ccccc3Cl)c(=O)c12
InChIKey: ACWHNYGRRGBSEA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.68, ALogP 1.95, HBA 4, HBD 2, PSA 76.7, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn(-c3ccccc3Cl)c(=O)c3c(N)n[nH]c23)n1
InChIKey: TXDFVBXSSUKLQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 340.77, ALogP 2.35, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): Nc1n[nH]c2c(-c3ccccn3)cn(-c3ccccc3Cl)c(=O)c12
InChIKey: URUGDNWDUVDOCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.77, ALogP 3.01, HBA 5, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccccc2)c2[nH]nc(N)c2c1=O
InChIKey: FGZMDFJRULIMAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.36, ALogP 3.27, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): Cc1ccccc1-n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: VVMMTCDXQMWVBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 320.36, ALogP 2, HBA 6, HBD 2, PSA 94.52, QED 0.59
Compound (SMILES): CC(C)C(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CCC(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QBJJOQKBNNXVHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.34, ALogP 1.68, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)Cn1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YODALXHGNBZTIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 286.34, ALogP 1.36, HBA 6, HBD 2, PSA 94.52, QED 0.76
Compound (SMILES): CCC(C(C)C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: KJKQUZPNTWUXMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 314.39, ALogP 2.31, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)C(C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2ccc(N3CCOCC3)cn2)c2[nH]nc(N)c2c1=O
InChIKey: NAGJVNORNVHZDU-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.47, ALogP 2.42, HBA 7, HBD 2, PSA 102.06, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: NIBPOBGOGLVDMA-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 300.37, ALogP 1.92, HBA 6, HBD 2, PSA 94.52, QED 0.77
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: QUFKDMKRCKTXPY-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 385.47, ALogP 1.76, HBA 8, HBD 2, PSA 106.99, QED 0.71
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(C3CCOCC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: FIEMEGHBBJADPG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.48, ALogP 2.82, HBA 7, HBD 2, PSA 103.75, QED 0.72
Compound (SMILES): CC(C)[C@H](C)n1cc(-c2cc(N3CCS(=O)(=O)CC3)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: YUYFNYPOTZWGKF-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.54, ALogP 1.16, HBA 9, HBD 2, PSA 131.9, QED 0.63
Compound (SMILES): CC(C)[C@@H](C)n1cc(-c2cc(C(C)(C)O)n(C)n2)c2[nH]nc(N)c2c1=O
InChIKey: MUDVASGRHKWSTJ-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using Ulight-JAK1 substrate peptide assessed as reduction in ATP-dependent substrate phosphorylation after 45 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.45, ALogP 2.15, HBA 7, HBD 3, PSA 114.75, QED 0.66
Compound (SMILES): O=C1CNC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: BUENWPZCHAHNFK-NAIRZZCHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase b by Lineweaver-Burk plot analysis in presence of glucose 1-phosphate
Measurement: Ki = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 262.22, ALogP -4.6, HBA 7, HBD 6, PSA 148.35, QED 0.28
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: RJTCPQUWULEEAK-GEWUYGHSSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.56, ALogP 3.43, HBA 6, HBD 3, PSA 96.25, QED 0.39
Compound (SMILES): O=C(Cn1ncccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URLFNGRPGJRFPI-YZUZCNPQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cnccc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: URTFFBLBZSMIET-YZUZCNPQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): O=C(Cn1cccnc1=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: NLXXAPYWQLPUAG-QZNHQXDQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.5, ALogP 2.28, HBA 6, HBD 3, PSA 96.25, QED 0.55
Compound (SMILES): Cl.NOCc1ccc(F)cc1
InChIKey: YZNDOVGYWWHJBB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 141.15, ALogP 1.22, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): Cl.NOCc1cccc(F)c1
InChIKey: OSOKLAPGVHYYPY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 141.15, ALogP 1.22, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): Cl.NOCc1ccc(Cl)cc1
InChIKey: VIFDVZZLHVXUHV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Cl.NOCc1ccccc1F
InChIKey: OUPKOVOVCVCUNV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 141.15, ALogP 1.22, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): Cl.NOCc1ccc(Br)cc1
InChIKey: CAXHZLQANSFMEJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 202.05, ALogP 1.84, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): Cl.NOCc1ccccc1Br
InChIKey: VSJRPFMUCUWQIF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 202.05, ALogP 1.84, HBA 2, HBD 1, PSA 35.25, QED 0.74
Compound (SMILES): Cl.NOCc1ccccc1C(F)(F)F
InChIKey: SWWNCDJXXYTTSY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 191.15, ALogP 2.1, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Cc1cccc(CON)c1.Cl
InChIKey: FWNKECQDCMNQMU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 137.18, ALogP 1.39, HBA 2, HBD 1, PSA 35.25, QED 0.62
Compound (SMILES): Cl.NOCc1ccc([N+](=O)[O-])cc1
InChIKey: LKCAFSOYOMFQSL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 168.15, ALogP 0.99, HBA 4, HBD 1, PSA 78.39, QED 0.54
Compound (SMILES): COc1ccccc1CON.Cl
InChIKey: VTZSQCSODFGNCD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 153.18, ALogP 1.09, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): Cl.NOCc1ccc(C(F)(F)F)cc1
InChIKey: XLFMFCSFMQLFAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 191.15, ALogP 2.1, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): COc1cccc(CON)c1.Cl
InChIKey: DNGAZMVOQCQJIG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 153.18, ALogP 1.09, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): Cl.NOCc1ccc(-c2ccccc2)cc1
InChIKey: DSBWIXKKLSGJFJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 199.25, ALogP 2.74, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): CC(C)c1ccc(CON)cc1.Cl
InChIKey: CXCNQQFCUKNONP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 165.24, ALogP 2.2, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): Cl.NOCc1ccccc1O
InChIKey: ZLLQFFQZEIPAML-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 139.15, ALogP 0.78, HBA 3, HBD 2, PSA 55.48, QED 0.6
Compound (SMILES): COc1ccc(CON)cc1.Cl
InChIKey: DHEZQYZJFCIQQA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 153.18, ALogP 1.09, HBA 3, HBD 1, PSA 44.48, QED 0.66
Compound (SMILES): Cl.NOCc1ccc(O)cc1
InChIKey: QCLZUWPQXMGFRQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 139.15, ALogP 0.78, HBA 3, HBD 2, PSA 55.48, QED 0.6
Compound (SMILES): Cl.NOCc1cccc(Cl)c1Cl
InChIKey: FKYFOAXXDATSHM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 192.04, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Cl.NOCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PMVOIVSNZMCGPU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 225.6, ALogP 2.75, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): Cl.NOCc1cc(C(F)(F)F)ccc1F
InChIKey: QDHTXYLLVRVEKL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 209.14, ALogP 2.23, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): Cl.NOCc1ccc(Cl)cc1Cl
InChIKey: HFZNWDNDGDEBBV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 192.04, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Cl.NOCc1ccc(I)cc1Cl
InChIKey: MCMASDLALAYNQB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.5, ALogP 2.33, HBA 2, HBD 1, PSA 35.25, QED 0.67
Compound (SMILES): Cl.NOCc1cc(Cl)cc(Cl)c1
InChIKey: ZGILFNPTGQUSFW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 192.04, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Cl.NOCc1ccc(C(F)(F)F)cc1F
InChIKey: YOIRBEUWWQJDNU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 209.14, ALogP 2.23, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): Cl.NOCc1ccc(F)cc1F
InChIKey: XHNNRJZCIGYOOW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 159.13, ALogP 1.36, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CON)c1.Cl
InChIKey: GEGOUBSLMJCNNS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 183.21, ALogP 1.09, HBA 4, HBD 1, PSA 53.71, QED 0.71
Compound (SMILES): Cl.NOCc1ccc(Cl)c(Cl)c1
InChIKey: LEUZSWJUEHCRFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 192.04, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Cl.NOCc1ccc(F)cc1C(F)(F)F
InChIKey: RNBUCJVBALLJJJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 209.14, ALogP 2.23, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): Cl.NOCc1cc(F)cc(F)c1
InChIKey: CKGIITMBWCAFOY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 159.13, ALogP 1.36, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): Cl.NOCc1cc(Br)cc(Br)c1
InChIKey: JXQAASOOGVHBOV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.95, ALogP 2.6, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cl.NOCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ATTBOIPMRAJCAJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 259.15, ALogP 3.11, HBA 2, HBD 1, PSA 35.25, QED 0.65
Compound (SMILES): COc1cccc(CON)c1O.Cl
InChIKey: DHWLIKSDBIYRTH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 60 mins by microplate reader method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 169.18, ALogP 0.79, HBA 4, HBD 2, PSA 64.71, QED 0.66
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)SC3=S)cc2)CC1
InChIKey: IPXRZZWLNNGCCT-HFTWOUSFSA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 590.73, ALogP 5.81, HBA 9, HBD 0, PSA 88.39, QED 0.1
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(N)cc5)cc4)SC3=S)cc2)CC1
InChIKey: AEOLEJJNIKDERV-HFTWOUSFSA-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 560.75, ALogP 5.48, HBA 8, HBD 1, PSA 71.27, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: SFPDRNYPUILMPY-SWKFRHMKSA-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 602.78, ALogP 5.86, HBA 8, HBD 1, PSA 74.35, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(NS(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: PKBQASYHKROUFI-IADYIPOJSA-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 638.84, ALogP 5.27, HBA 9, HBD 1, PSA 91.42, QED 0.17
Compound (SMILES): Cc1ccccc1CNC(=O)c1nc(N)nc2c(F)cccc12
InChIKey: IORIPXRYROCUAR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 310.33, ALogP 2.59, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1nc(C(=O)NCCc2ccccn2)c2cccc(F)c2n1
InChIKey: OWTHFOIINWQHDP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.32, ALogP 1.72, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): Nc1nc(C(=O)NCCc2ccccc2)c2cccc(F)c2n1
InChIKey: LIVASSWTJBJKEA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.33, ALogP 2.32, HBA 4, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc2cccnc12
InChIKey: SBXPUBIKBOERFX-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 361.38, ALogP 3.39, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): C[C@H](NC(=O)c1nc(N)nc2c(F)cccc12)c1cccc2cccnc12
InChIKey: SBXPUBIKBOERFX-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.38, ALogP 3.39, HBA 5, HBD 2, PSA 93.79, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3ccccc23)c2cccc(F)c2n1
InChIKey: MWGFLSPTHRLSKW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 346.37, ALogP 3.43, HBA 4, HBD 2, PSA 80.9, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2NCCC3)c2cccc(F)c2n1
InChIKey: QNAZZEIEVRORQM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 351.39, ALogP 2.64, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2OCCO3)c2cccc(F)c2n1
InChIKey: CHARXOGFUOHHIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.34, ALogP 2.05, HBA 6, HBD 2, PSA 99.36, QED 0.75
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2OCCN3)c2cccc(F)c2n1
InChIKey: DGCHPJZKYSTJRK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: A2a Ki assay: Binding affinities of compounds of the invention for the human A2a receptor were determined in a competition binding assay using Scintillation Proximity technology. Thus, 1* μg, or preferably 0.25 μg of membranes from HEK293 cells expressing the human A2a receptor were incubated with a compound of the invention at concentrations ranging from 3000 nM to 0.15 nM in a reaction mixture containing also 0.5 nM of a tritiated form of 5-amino-7-[2-phenethyl]-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine (the tritiated compound) and 25 μg of wheat germ agglutin-coated yttrium silicate SPA beads for one hour at room temperature with agitation. The beads were then allowed to settle to the bottom of the wells for 1 hr, after which the membrane-associated radioactivity was determined by scintillation counting in a TopCount microplate reader. Ki values were determined using the Cheng-Prusoff equation.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 353.36, ALogP 2.09, HBA 6, HBD 3, PSA 102.16, QED 0.67
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3[nH]cnc23)c2cccc(F)c2n1
InChIKey: VYLSCEYEEGPBTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 336.33, ALogP 2.16, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): CCn1cnc2c(CNC(=O)c3nc(N)nc4c(F)cccc34)cccc21
InChIKey: LMHRKKARHMUHMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 364.38, ALogP 2.65, HBA 6, HBD 2, PSA 98.72, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3cc[nH]c23)c2cccc(F)c2n1
InChIKey: KZRLBTMBHBDMRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 335.34, ALogP 2.76, HBA 4, HBD 3, PSA 96.69, QED 0.54
Compound (SMILES): Nc1nc(C(=O)NCc2cccc3c2C(=O)NC3)c2cccc(F)c2n1
InChIKey: FIBSWIHKNWCKJD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human adenosine A2A receptor expressed in HEK cell membranes after 60 mins by microplate scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 351.34, ALogP 1.52, HBA 5, HBD 3, PSA 110, QED 0.66