lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: MTBUICNMPXYSAM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.58, ALogP 5.62, HBA 7, HBD 1, PSA 89.35, QED 0.29
Compound (SMILES): CC(C)n1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1
InChIKey: CVGZRGTXRASJJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-fused recombinant c-Met catalytic domain expressed in baculovirus-infected Trichoplusia ni Hi5 cells after 30 mins by DELFIA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 555.64, ALogP 6.66, HBA 7, HBD 1, PSA 89.35, QED 0.23
Compound (SMILES): COc1cc(C(O)c2ccccc2)cc(OC)c1-c1cc(Cl)cc(Cl)c1
InChIKey: WGEMJULJOYKTBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor transfected in HEK293 cells
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 389.28, ALogP 5.76, HBA 3, HBD 1, PSA 38.69, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: CRNLOOZHRPDURJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from CB1 receptor (unknown origin) expressed in CHO cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: Ki = 4778 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1cc(C(=O)c2ccccc2)cc(O)c1-c1cc(Cl)cc(Cl)c1
InChIKey: GICAVAIQQLDFTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor transfected in HEK293 cells
Measurement: Ki = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 373.24, ALogP 5.61, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): CC(C)(c1ccccc1)c1cc(O)c(-c2cc(Cl)cc(Cl)c2)c(O)c1
InChIKey: WRPLLIGFYQLTCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor transfected in HEK293 cells
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 373.28, ALogP 6.4, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O)C(C)C
InChIKey: QYDAFJUKVGVEKO-PKOVDKIBSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 2839.27
Compound (SMILES): CC(=O)NC1CCN(c2ccc3c(c2)-c2nc4cc(C(=O)N5CCN(c6ccc(F)cc6)CC5)ccc4n2[C@@H](C(C)C)C(=O)N3)C1
InChIKey: UMYJGHFCRBPRBH-WYYRYWFOSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 623.73, ALogP 4.67, HBA 7, HBD 2, PSA 102.81, QED 0.34
Compound (SMILES): CC(C)[C@H]1C(=O)Nc2ccc(NC3CCCCCC3)cc2-c2nc3cc(C(=O)N4CCCN(C)CC4)ccc3n21
InChIKey: MZUNJRMUTJBHGB-LJAQVGFWSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at human MrgX2 receptor
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 542.73, ALogP 5.76, HBA 6, HBD 2, PSA 82.5, QED 0.41
Compound (SMILES): CC(C)[C@H]1C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21
InChIKey: VWGBZQIJWXMOED-UMSFTDKQSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at human MrgX2 receptor
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 619.81, ALogP 5.34, HBA 7, HBD 1, PSA 76.95, QED 0.31
Compound (SMILES): CC(C)[C@H]1C(=O)Nc2ccc(NCc3ccccc3)cc2-c2nc3cc(C(=O)N(C)C4CCN(C)CC4)ccc3n21
InChIKey: PKXKCWSYPLCFKQ-PMERELPUSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at human MrgX2 receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 550.71, ALogP 5.63, HBA 6, HBD 2, PSA 82.5, QED 0.33
Compound (SMILES): CC(C)[C@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21
InChIKey: GCOKGELLQPRJEF-HKBQPEDESA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 597.74, ALogP 5.32, HBA 7, HBD 2, PSA 85.74, QED 0.27
Compound (SMILES): CC(C)[C@H]1C(=O)Nc2ccc(NCCN3CCCCC3)cc2-c2nc3cc(C(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3n21
InChIKey: ZFTADCMVGYHBIM-XIFFEERXSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 623.78, ALogP 5.85, HBA 7, HBD 2, PSA 85.74, QED 0.27
Compound (SMILES): CCC(C)[C@H]1C(=O)Nc2ccc(NCCCN(C)C)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIKey: FNLDJFVOPARNLY-PRTIIRGTSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at human MrgX2 receptor
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 606.69, ALogP 6.56, HBA 6, HBD 3, PSA 91.29, QED 0.18
Compound (SMILES): CCC(C)[C@H]1C(=O)Nc2ccc(NCCN3CCCCC3)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIKey: FAYLESWWEBZCNO-NMBPHSMGSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at human MrgX2 receptor
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 632.73, ALogP 7.09, HBA 6, HBD 3, PSA 91.29, QED 0.18
Compound (SMILES): CCC(C)[C@H]1C(=O)Nc2ccc(NCCOCCOCCN)cc2-c2nc3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccc3n21
InChIKey: GQOCMXKHMVBLPM-LOGQOBJBSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgX1 receptor
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 652.72, ALogP 5.6, HBA 8, HBD 4, PSA 132.53, QED 0.13
Compound (SMILES): C=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: QUVGEKPNSCFQIR-AOSYACOCSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 342.48, ALogP 6.05, HBA 2, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O
InChIKey: KAOMOVYHGLSFHQ-AOSYACOCSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 344.5, ALogP 6.28, HBA 2, HBD 2, PSA 57.53, QED 0.33
Compound (SMILES): N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc5ncccc5c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: DKJUQSPQYGQPBH-VBHAUSMQSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 538.57, ALogP 2.28, HBA 12, HBD 4, PSA 177.25, QED 0.23
Compound (SMILES): O=c1cnn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LRVZOSYMNMNQFR-SHUUEZRQSA-N
Target: Orotidine phosphate decarboxylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T6J6
Assay: Inhibition of Plasmodium falciparum ODCase at 25 degreeC by competitive binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 325.17, ALogP -3.34, HBA 9, HBD 5, PSA 184.2, QED 0.35
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-XLAORIBOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PHBKFIYPYAZJNF-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.47, ALogP 1.88, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AMXXUGYFUBHRPW-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.92, ALogP 2.53, HBA 4, HBD 2, PSA 85.23, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: SEPBOJPWTLVINE-FJIDUMEYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.46, ALogP 2.02, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: JMODIHVGSKZBOC-QNBGGDODSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.78, ALogP 3.25, HBA 4, HBD 0, PSA 36.28, QED 0.82
Compound (SMILES): Cl.Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](Cn3ccnc3)O2)cc1.O.O
InChIKey: DAIDBDRGRHUQAN-REAICXJMSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.86, ALogP 3.18, HBA 6, HBD 0, PSA 54.1, QED 0.64
Compound (SMILES): Cl.ClC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.O
InChIKey: LAXAFUZCRXILAV-UWGSCQAASA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.24, ALogP 3.52, HBA 4, HBD 0, PSA 36.28, QED 0.75
Compound (SMILES): [N-]=[N+]=NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: VVJJZRJYRNMJDR-HZPDHXFCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 347.81, ALogP 3.59, HBA 5, HBD 0, PSA 85.04, QED 0.44
Compound (SMILES): Cl.Cl.NC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: AZGKUYMJOOSVJF-UWGSCQAASA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 321.81, ALogP 2.24, HBA 5, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccccc1
InChIKey: OCZZLQJGEUJKRT-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.52, ALogP 3.64, HBA 4, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccccc1C
InChIKey: BPNXVEYIIRHUPM-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 419.55, ALogP 3.95, HBA 4, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccccc1Cl
InChIKey: FKMJBQGBDGNAAN-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 439.97, ALogP 4.29, HBA 4, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN(C)C)c1)C2
InChIKey: FKUUWLGWRLHFED-RQZCQDPDSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 89300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.42, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN(C)C)cc1)C2
InChIKey: YSIUWNDMUWINQD-RQZCQDPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex after 15 mins by modified Ellman method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 337.42, ALogP 3.59, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(c2ccccc2)([C@H](C)NC(=O)c2c(N)cccc2Cl)CC1
InChIKey: CPNFHRRINJHHNO-KRWDZBQOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter 1 by HTS assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 464.03, ALogP 3.81, HBA 4, HBD 2, PSA 92.5, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2ccccn2)CC1
InChIKey: UREXWGJJSIIBBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 401.53, ALogP 2.58, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2F)(c2ccccn2)CC1
InChIKey: UVKITVFXBMNYIK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.52, ALogP 2.72, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C)(c2ccccn2)CC1
InChIKey: OYKIGFJPIHBDQJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(Cl)cccc2Cl)(c2ccccn2)CC1
InChIKey: ZVCDXGSTNXMBJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(N)cccc2Cl)(c2ccccn2)CC1
InChIKey: RYAXZHMBRGIHQG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 450.99, ALogP 2.82, HBA 5, HBD 2, PSA 105.39, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)ccc(F)c2Cl)(c2ccccn2)CC1
InChIKey: BSPZHFDHGKCMQE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 471.96, ALogP 3.52, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cc(C)ccn2)CC1
InChIKey: BMVNEMJFIMZYNW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: PZZRDJXEMZMZFD-IEGSVRCHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.35, ALogP 0.1, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(C)n2)CC1
InChIKey: VQUCNBYMIUBVIM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 484.45, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(OC)n2)CC1
InChIKey: QDRUIKHXUKSSIB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.56, ALogP 2.59, HBA 5, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(OC)n2)CC1
InChIKey: LESRZNLKBDVRQI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 466, ALogP 3.25, HBA 5, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KLUHQYUTDOJTMN-DKKFBQAASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): COC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl.O
InChIKey: MJICYMSIFHEWEN-QAPNYFPESA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 336.82, ALogP 2.93, HBA 5, HBD 0, PSA 45.51, QED 0.78
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc(Cl)cc1
InChIKey: VVIMIJNYMBJIDL-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 439.97, ALogP 4.29, HBA 4, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): CCN(C)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: GJSOIUMBSCXVRP-VCHYOVAHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl
InChIKey: NMKJFZCBCIUYHI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 324.16, ALogP 3.65, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)cnc3s2)c1F
InChIKey: INYJNSBDHOVLAH-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Activation of Staphylococcus aureus FtsZ GTPase activity
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.75, ALogP 3.3, HBA 5, HBD 1, PSA 78.1, QED 0.78
Compound (SMILES): CCCCCn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccc(F)cc3)ccc21
InChIKey: OKEFQLWBQZIUAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity by PAGE
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.42, ALogP 4.33, HBA 4, HBD 2, PSA 79.53, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(C)c2)(c2ccccn2)CC1
InChIKey: DPLOIAARNGYLMO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2C(F)(F)F)(c2ccccn2)CC1
InChIKey: SHXVZIVFHIHLAA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 469.53, ALogP 3.6, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC(F)(F)F)(c2ccccn2)CC1
InChIKey: SGUCGVARECBSMD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 485.53, ALogP 3.48, HBA 5, HBD 1, PSA 88.6, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cc(C)ccn2)CC1
InChIKey: KVHCYTMDOIWHGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cc(C)ccn2)CC1
InChIKey: JQKOIGQQJGOHSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 484.45, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(C)n2)CC1
InChIKey: LFIJMLWPBMBHJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 415.56, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(C)n2)CC1
InChIKey: ZQZFNXIRAOQXHI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(OC)n2)CC1
InChIKey: XLWAVIJPPDKSOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 500.45, ALogP 3.9, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(N3CCOCC3)n2)CC1
InChIKey: UTPFAOOTUUSJCG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.64, ALogP 2.42, HBA 6, HBD 1, PSA 91.84, QED 0.62
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2cccc(N3CCOCC3)n2)CC1
InChIKey: ONKXLVFEZLVASI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 521.08, ALogP 3.08, HBA 6, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2cccc(N3CCOCC3)n2)CC1
InChIKey: XYFQZOPGLUMAFF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 555.53, ALogP 3.73, HBA 6, HBD 1, PSA 91.84, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c(O)c2ccccc21
InChIKey: VAUDCLVMJCRQQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity by PAGE
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.41, ALogP 3.76, HBA 7, HBD 3, PSA 134.7, QED 0.23
Compound (SMILES): Cn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccccc3)ccc21
InChIKey: CFFYUFCTIFDMCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity by PAGE
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.32, ALogP 2.53, HBA 4, HBD 2, PSA 79.53, QED 0.78
Compound (SMILES): Cn1c(=O)c(C(=O)O)c(O)c2cc(Cc3ccc(F)cc3)ccc21
InChIKey: YPNHXGADKUJXJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity by PAGE
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 327.31, ALogP 2.67, HBA 4, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): Cn1c(=O)c(C(=O)O)c(O)c2cc(Oc3ccccc3)ccc21
InChIKey: JTEHEYWXHYJVNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity by PAGE
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 311.29, ALogP 2.73, HBA 5, HBD 2, PSA 88.76, QED 0.78
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZATVFZMUEJNYTF-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 289.26, ALogP 2.38, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2OC)(c2ccccc2)CC1
InChIKey: PECPBMYKIMRBPK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of glycine transporter 1 by HTS assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.57, ALogP 3.2, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(c2ccccn2)CC1
InChIKey: YZQFLTPOQHMMFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2)(c2ccccn2)CC1
InChIKey: QFCKQRBEJXCAIS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cccc(Cl)c2)(c2ccccn2)CC1
InChIKey: SBRZAQYMJLCFIR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 435.98, ALogP 3.24, HBA 4, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)(c2ccccn2)CC1
InChIKey: FCUHKQQJDCPUSO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human glycine transporter 1
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 470.42, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(Cl)c1
InChIKey: UKINRRRVXPZMRM-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 325.59, ALogP 4.75, HBA 1, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: AEDDIBAIWPIIBD-ZJKJAXBQSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 422.34, ALogP -0.72, HBA 11, HBD 8, PSA 201.28, QED 0.19
Compound (SMILES): CN1CCOC(c2ccccc2)c2ccccc2C1
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.35, ALogP 3.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): COc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: BEVVLZVLGYHKBQ-DKKFBQAASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.5, ALogP 1.89, HBA 5, HBD 2, PSA 94.46, QED 0.67
Compound (SMILES): CCOc1cccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: FPUNCSJOQHIHHN-XEYPJELSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.52, ALogP 2.28, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DBYNWOSOVYVBOA-ONIAQPFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 470.47, ALogP 2.78, HBA 5, HBD 2, PSA 94.46, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIKey: BTGXNIALOLYGDP-BBWFWOEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.91, ALogP 2.83, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): C[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: PUVVRSXPYYFNAP-CZUORRHYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 306.79, ALogP 3.3, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1
InChIKey: UABIVDZNEVHSRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immunoassay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.8, ALogP 4.01, HBA 5, HBD 0, PSA 64.85, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccnc(Cl)c2)cc1
InChIKey: XXSFLLPWVZKAJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 by enzyme immunoassay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.79, ALogP 3.25, HBA 5, HBD 1, PSA 90.87, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1
InChIKey: OHIAVULGDFAQDO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 by enzyme immunoassay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.36, ALogP 3.52, HBA 6, HBD 0, PSA 73.96, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1
InChIKey: FIZIEQVDEPGNOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 by enzyme immunoassay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 434.35, ALogP 2.76, HBA 6, HBD 1, PSA 99.98, QED 0.64
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccccc1OC
InChIKey: RSSWEQSAOBEUJO-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.55, ALogP 3.65, HBA 5, HBD 3, PSA 79.46, QED 0.68
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc(OC)cc1
InChIKey: UWRCHTZWYSAPHF-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.55, ALogP 3.65, HBA 5, HBD 3, PSA 79.46, QED 0.68
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc2c(c1)OCO2
InChIKey: SGMXIIBNLPOUAX-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.53, ALogP 3.37, HBA 6, HBD 3, PSA 88.69, QED 0.67
Compound (SMILES): CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)C(C(=O)NC)C1c1ccc([N+](=O)[O-])cc1
InChIKey: VMYOQVIJHSJOQR-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 450.52, ALogP 3.55, HBA 6, HBD 3, PSA 113.37, QED 0.49
Compound (SMILES): O=C1CSC(c2c(Cl)cccc2Cl)N1CC12CC3CC(CC(C3)C1)C2
InChIKey: XZAHGCLHHUTQBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase after 30 mins
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 396.38, ALogP 5.78, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): CCN(C)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MSSPORQJPKFFRA-VCHYOVAHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.45, ALogP 3.98, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCN(C)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: GPYGXOUSPJRDRN-JMIUGGIZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.42, ALogP 3.77, HBA 5, HBD 0, PSA 48, QED 0.74
Compound (SMILES): CCN(CC)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: LIGFNIKQVUXBFX-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 236.52 nM (pChEMBL 6.630000114440918)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: BINZQDMZAMRQON-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 453.15 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.47, ALogP 4.37, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): CCN(CC)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1
InChIKey: CLEVJBUKZVXDCT-NHDPSOOVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 65100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.45, ALogP 4.16, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1
InChIKey: ZTZMPGXGBYJJJZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.72, ALogP 3.9, HBA 4, HBD 2, PSA 93.5, QED 0.66
Compound (SMILES): c1ccc2c(c1)C1CCCCC1N2c1ncnc2[nH]ccc12
InChIKey: QKYQEWXQVQGDJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 290.37, ALogP 4.14, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccccc1)Nc1ccccc1S2
InChIKey: SBIKVOWNEKIRQI-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.51, ALogP 4.59, HBA 4, HBD 3, PSA 70.23, QED 0.47
Compound (SMILES): CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccccc1C)Nc1ccccc1S2
InChIKey: QAFUEKCKJPTTAR-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.53, ALogP 4.9, HBA 4, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccccc1Cl)Nc1ccccc1S2
InChIKey: LWLKPLCGQDUABA-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 437.95, ALogP 5.24, HBA 4, HBD 3, PSA 70.23, QED 0.41
Compound (SMILES): CNC(=O)c1c(C)c2c(c(C(=O)NC)c1-c1ccc(Cl)cc1)Nc1ccccc1S2
InChIKey: JXDKLFYVNOVPND-UHFFFAOYSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of gamma-glutamyltranspeptidase by colorimetric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.95, ALogP 5.24, HBA 4, HBD 3, PSA 70.23, QED 0.41
Compound (SMILES): O=C1CSC(c2c(F)cccc2F)N1CCC12CC3CC(CC(C3)C1)C2
InChIKey: URGUNHLZVDUODK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase after 30 mins
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 377.5, ALogP 5.15, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCN(CC)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1
InChIKey: MTARCOKMIJQENR-NHDPSOOVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 367.45, ALogP 4.16, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)C2
InChIKey: PQPVKXRLPIVPOL-YBFXNURJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 363.46, ALogP 4.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)cc1)C2
InChIKey: AWHGPQJIJPFEKM-YBFXNURJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to acetylcholinesterase (unknown origin)
Measurement: Ki = 198.49 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.46, ALogP 4.12, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)O2
InChIKey: ORDULPXLICLKIQ-NHDPSOOVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)cc1)O2
InChIKey: QSSBCGZXNNGKPI-NHDPSOOVSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman method
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 365.43, ALogP 3.92, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Br)cc1
InChIKey: CWTGISFTGLOJOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 291.15, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCN)O1
InChIKey: FOEJRTWJHDIANT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC1CCC(CCN)O1
InChIKey: KFFYQORCJDVDTB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human DAT expressed in HEK cells
Measurement: Ki = 7307 nM (pChEMBL 5.139999866485596)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BKWWNLJWEVOUOL-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 435.36, ALogP 4.4, HBA 4, HBD 0, PSA 51.13, QED 0.35
Compound (SMILES): COc1ccc(F)cc1CCC1CCC(CCNCCCCCN2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)O1
InChIKey: JTGBYRRUQUQVJF-UFADHCMUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 621.79, ALogP 6.31, HBA 7, HBD 1, PSA 81.62, QED 0.17
Compound (SMILES): COc1ccc(F)c(CCCC2CCC(CCNCCCCCN3N=C(c4ccc(OC)c(OC)c4)[C@H]4CC=CC[C@H]4C3=O)O2)c1
InChIKey: ILYANWOXFYOOPX-TUUXNKATSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 635.82, ALogP 6.7, HBA 7, HBD 1, PSA 81.62, QED 0.15
Compound (SMILES): N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GCVKNFUDFHDSJQ-ZOQUXTDFSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Inhibition of Methanobacterium thermoautotrophicum ODCase at 55 degreeC by competitive binding assay
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 349.19, ALogP -2.86, HBA 9, HBD 5, PSA 195.1, QED 0.35
Compound (SMILES): [N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: GBBWDDPNGBRVEX-YXZULKJRSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Reversible inhibition of Methanobacterium thermoautotrophicum ODCase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.2, ALogP -1.79, HBA 9, HBD 5, PSA 220.07, QED 0.17
Compound (SMILES): COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC
InChIKey: CBIAKDAYHRWZCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: IKLGYJACVCXYIL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of Eph-A2 in the presence of 50uM ATP
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.37, ALogP 2.52, HBA 6, HBD 2, PSA 94.03, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1
InChIKey: PELFTNQHGSITLB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of wild type RSK2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.83, ALogP 2.79, HBA 6, HBD 2, PSA 94.03, QED 0.52