lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)c(F)c1
InChIKey: CZJUHNPTCCJLFX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.5, ALogP 5.27, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIKey: AUSVBYARVYTAQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 459.54, ALogP 4.92, HBA 6, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C)cc2)cc1
InChIKey: HSALWRJJXOBGAC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.53, ALogP 5.44, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HBPBDXCRQNUJKK-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.5, ALogP 6.15, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2cccc(Cl)c2)cc1
InChIKey: JCNMHMAJPQDTNL-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.95, ALogP 5.78, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2C)cc1
InChIKey: JUHZVTUXZRGCJW-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 415.53, ALogP 5.44, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2F)cc1
InChIKey: VOFXAPBRFTVNJC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 419.5, ALogP 5.27, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1
InChIKey: WQILEHOWELHMKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.6, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIKey: QVQKQVCVNNTYJF-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.46, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(C(C)(C)C)cc1
InChIKey: VFEQGGVHFUTNAA-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 381.52, ALogP 4.76, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC1CCCCC1
InChIKey: SQACNVHEMAXBBX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 383.49, ALogP 3.85, HBA 4, HBD 2, PSA 72.36, QED 0.71
Compound (SMILES): CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC2CCCCC2)c1
InChIKey: MECXGGYQLRARJJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.49, ALogP 3.85, HBA 4, HBD 2, PSA 72.36, QED 0.71
Compound (SMILES): CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC2CCCCC2)cc1
InChIKey: FOPMKLTYQWSIHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.49, ALogP 3.85, HBA 4, HBD 2, PSA 72.36, QED 0.71
Compound (SMILES): CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: VAUKNUQXXYIBDR-IXLFXIALSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.57, ALogP 4.48, HBA 4, HBD 2, PSA 72.36, QED 0.63
Compound (SMILES): CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c1
InChIKey: RLJKFIQBNSVEKP-DJICYOIISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 435.57, ALogP 4.48, HBA 4, HBD 2, PSA 72.36, QED 0.63
Compound (SMILES): CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
InChIKey: LRGSXMONXVAHSV-DJICYOIISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.57, ALogP 4.48, HBA 4, HBD 2, PSA 72.36, QED 0.63
Compound (SMILES): CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LIUPISHPUBNFOA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 2009 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.44, ALogP 4.93, HBA 5, HBD 2, PSA 81.59, QED 0.47
Compound (SMILES): CCOC(=O)c1cccn1Cc1ccc(CNC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: DGRFPBKXAWBWPW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 461.44, ALogP 4.93, HBA 5, HBD 2, PSA 81.59, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC1CCCCC1
InChIKey: JPICYFKFRQAWQC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 355.44, ALogP 3.37, HBA 3, HBD 3, PSA 83.36, QED 0.74
Compound (SMILES): O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)NC1CCCCC1
InChIKey: SKMDZCBQAQZGGB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 1923 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.44, ALogP 3.37, HBA 3, HBD 3, PSA 83.36, QED 0.74
Compound (SMILES): O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC1CCCCC1
InChIKey: CRXYBKKCRAZEIO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.44, ALogP 3.37, HBA 3, HBD 3, PSA 83.36, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1Cn1cccc1C(=O)O)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: CTHKDKLREUOIGQ-AHSSAWHLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain transfected in african green monkey COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 407.51, ALogP 4, HBA 3, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: OBPZBNPYBCEMEE-GUHGBLDKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 407.51, ALogP 4, HBA 3, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: ILQIBDWPDBENBC-GUHGBLDKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.51, ALogP 4, HBA 3, HBD 3, PSA 83.36, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1Cn1cccc1C(=O)O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZKZSAHPJTPQXFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma ligand binding domain transfected in african green monkey COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.39, ALogP 4.45, HBA 4, HBD 3, PSA 92.59, QED 0.51
Compound (SMILES): O=C(NCc1cccc(Cn2cccc2C(=O)O)c1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: CAHGSGLGXVWQAT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain transfected in african green monkey COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.39, ALogP 4.45, HBA 4, HBD 3, PSA 92.59, QED 0.51
Compound (SMILES): O=C(NCc1ccc(Cn2cccc2C(=O)O)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: KTOMGZSLDNMWSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-fused human PPARalpha ligand binding domain transfected in african green monkey COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.39, ALogP 4.45, HBA 4, HBD 3, PSA 92.59, QED 0.51
Compound (SMILES): CCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: CRDPGPNGVQWYOK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp cells
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 311.47, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
InChIKey: QURAQIGQNZYJHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as stimulation of mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: EC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 295.43, ALogP 3.89, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YNVKFHIWFDRVNY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assessed as inhibition of quinpirol-induced mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 309.45, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: SDERQNAMIWOFFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp cells
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CCCCCCN(CCc1ccccc1)CCc1cccc(O)c1
InChIKey: XNXKEYCDXWQUQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHOp cells assessed as inhibition of quinpirol-induced mitogenesis incubated for 24 hrs by [3H]thymidine incorporation assay
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 325.5, ALogP 5.06, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): [O-][n+]1onc2cc(OCc3nc4ccccc4s3)ccc21
InChIKey: HXIXILDKGLXIBP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.31, ALogP 2.65, HBA 6, HBD 0, PSA 75.09, QED 0.54
Compound (SMILES): [O-][n+]1onc2cc(OCc3ccccc3)ccc21
InChIKey: COXJOBSSVDECCO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 242.23, ALogP 2.04, HBA 4, HBD 0, PSA 62.2, QED 0.66
Compound (SMILES): Cc1ccc(COc2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: RQWPTNPKQOHPAS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 256.26, ALogP 2.35, HBA 4, HBD 0, PSA 62.2, QED 0.67
Compound (SMILES): COc1ccc(COc2ccc3c(c2)no[n+]3[O-])cc1
InChIKey: BOVUVLVWRAYSKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 272.26, ALogP 2.05, HBA 5, HBD 0, PSA 71.43, QED 0.68
Compound (SMILES): [O-][n+]1onc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: GPXGDMHZLBQLNO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 260.22, ALogP 2.18, HBA 4, HBD 0, PSA 62.2, QED 0.68
Compound (SMILES): [O-][n+]1onc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: USGCQQRSOOQMEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 276.68, ALogP 2.69, HBA 4, HBD 0, PSA 62.2, QED 0.69
Compound (SMILES): [O-][n+]1onc2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: BPUQNKPEPFQFFS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.13, ALogP 2.8, HBA 4, HBD 0, PSA 62.2, QED 0.7
Compound (SMILES): [O-][n+]1onc2cc(OCc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: BXAVJBKILSQLSH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 310.23, ALogP 3.06, HBA 4, HBD 0, PSA 62.2, QED 0.7
Compound (SMILES): [O-][n+]1onc2cc(OCc3ccc(Br)cc3F)ccc21
InChIKey: IBQCNRZJGJRXFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.12, ALogP 2.94, HBA 4, HBD 0, PSA 62.2, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(COc2ccc3c(c2)no[n+]3[O-])c1
InChIKey: KDYDHPCMBCNGFY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 287.23, ALogP 1.95, HBA 6, HBD 0, PSA 105.34, QED 0.41
Compound (SMILES): [O-][n+]1onc2cc(OCCc3ccccc3)ccc21
InChIKey: CFCUEZQZKCWPFJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 256.26, ALogP 2.08, HBA 4, HBD 0, PSA 62.2, QED 0.67
Compound (SMILES): [O-][n+]1onc2cc(OCc3ccc4ccccc4c3)ccc21
InChIKey: GTDYVWOJILCWNN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat lens ALR2 by spectrophotometry
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 292.29, ALogP 3.19, HBA 4, HBD 0, PSA 62.2, QED 0.54
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(N)cc(=O)[nH]1
InChIKey: FOSSGFZMTZZYCD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.5, ALogP 0.74, HBA 7, HBD 2, PSA 121.62, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)cc(=O)[nH]1
InChIKey: DNAMKHWCNBWYFV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 408.48, ALogP 0.87, HBA 7, HBD 2, PSA 115.83, QED 0.73
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(NC(C)=O)cc(=O)[nH]1
InChIKey: ARRPGOJVWWEDMT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449.53, ALogP 1.12, HBA 7, HBD 2, PSA 124.7, QED 0.65
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C)cc(=O)[nH]1
InChIKey: KXGOMGJXIMPGGC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.51, ALogP 1.47, HBA 6, HBD 1, PSA 95.6, QED 0.78
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CCC)cc(=O)[nH]1
InChIKey: SEVIGHWTYKZPQX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.56, ALogP 2.11, HBA 6, HBD 1, PSA 95.6, QED 0.68
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)cc(=O)[nH]1
InChIKey: INBXGOBYBGWYTQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 434.56, ALogP 2.29, HBA 6, HBD 1, PSA 95.6, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC(C)C)cc(=O)[nH]1
InChIKey: KNEZWYJEEGNXCZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.59, ALogP 2.36, HBA 6, HBD 1, PSA 95.6, QED 0.67
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(-c2ccccc2)cc(=O)[nH]1
InChIKey: WIPQFKYKAUEIRR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 468.58, ALogP 2.83, HBA 6, HBD 1, PSA 95.6, QED 0.57
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(F)(F)F)cc(=O)[nH]1
InChIKey: IULZYPYUJQDCMH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.48, ALogP 2.18, HBA 6, HBD 1, PSA 95.6, QED 0.71
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(NC(C)=O)c(=O)[nH]1
InChIKey: PEHRSYLWEZIYMV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A by [3H]cGMP based tritium scintillation proximity assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.59, ALogP 1.68, HBA 7, HBD 2, PSA 124.7, QED 0.59
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1/NC(=O)C(C(C)C)S1
InChIKey: WSJNAIFCTFECMM-GZTJUZNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 305.4, ALogP 2.68, HBA 5, HBD 1, PSA 63.05, QED 0.67
Compound (SMILES): CCC1S/C(=N/N=C(\C)COc2ccccc2)N(C)C1=O
InChIKey: TXWKURAYBKFASG-HQJKSCAWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 2.78, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): C/C(COc1ccccc1)=N\N=C1\SC(C(C)C)C(=O)N1C
InChIKey: UVMDTZKLBQSJGV-BMIVQLKMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 319.43, ALogP 3.03, HBA 5, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1
InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant overexpressed in human HT1080 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.57, ALogP 4.86, HBA 4, HBD 1, PSA 67.23, QED 0.55
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1c(C)nc2ccccc21)c1cccc(F)c1
InChIKey: QGBXSUVTQOBSQO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 512.63, ALogP 6.02, HBA 4, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccc2ccccc21)c1cccc(F)c1
InChIKey: SKKKGQUKKUZJRL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant expressed in human U87 cells assessed as inhibition of 2-hydroxyglutarate production after 48 hrs by LC/MS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.61, ALogP 6.31, HBA 3, HBD 1, PSA 54.34, QED 0.33
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: SPSSOXNPEUCMPB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based fluorimetric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 464.61, ALogP 5.96, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: KOJQFPSPRBLOAU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 436.55, ALogP 5.18, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: PAZJBVFXRYEEQB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.57, ALogP 5.43, HBA 3, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: KFAHFNRWAVZIQS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.53, ALogP 4.79, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)C(c1ccccc1C)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: IVAPCPGMYFAGCH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 472.59, ALogP 6.46, HBA 3, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: IUDUMJVBWCHSLU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 472.59, ALogP 5.83, HBA 3, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCOCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: DRGKBFZUMAJTEC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 466.58, ALogP 4.81, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCNCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: KRRYVLQONAOZEE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 465.59, ALogP 4.38, HBA 4, HBD 2, PSA 61.44, QED 0.54
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cscn1)c1cccc(F)c1
InChIKey: RJMFNCWCWHLUKE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based fluorimetric analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 465.59, ALogP 5.36, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1ccncc1)c1cccc(F)c1
InChIKey: IMNXDWVLNJJERQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based fluorimetric analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 459.57, ALogP 5.3, HBA 3, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1c[nH]c2ccccc12)c1cccc(F)c1
InChIKey: GJJOEFRKCTWCTH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based fluorimetric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.61, ALogP 6.38, HBA 2, HBD 2, PSA 65.2, QED 0.31
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cncnc1)c1cccc(F)c1
InChIKey: BADDTZMYTRSXRJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.55, ALogP 4.69, HBA 4, HBD 1, PSA 75.19, QED 0.56
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CCl)c1cccc(F)c1
InChIKey: SEDBNKCHMQYWTR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.92, ALogP 4.9, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CN)c1cccc(F)c1
InChIKey: NOLXWEOMFXFSNG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 397.49, ALogP 3.62, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNC1CC1)c1cccc(F)c1
InChIKey: PBDSVANVNNGOSD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.56, ALogP 4.41, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)CNC1CCCC1)c1cccc(F)c1
InChIKey: BORVEMGDDPHLFV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 465.61, ALogP 5.19, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: FMROPZMGAOICAF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based fluorimetric analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 450.58, ALogP 5.57, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: LAQQSMOARSZUTE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.58, ALogP 5.65, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: LAQQSMOARSZUTE-VWLOTQADSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.58, ALogP 5.65, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: LAQQSMOARSZUTE-RUZDIDTESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 450.58, ALogP 5.65, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CC(C(=O)NC1CCCCC1)(c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: FOIFAZUAPNXTIF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.61, ALogP 5.83, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CN(C(=O)C(c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1)C1CCCCC1
InChIKey: HZNICPCKDZDDSN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.61, ALogP 6, HBA 3, HBD 0, PSA 40.62, QED 0.43
Compound (SMILES): Cc1ccccc1C(CNC1CCCCC1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: GINFEOCESVFZSM-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.62, ALogP 6.43, HBA 3, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): Cc1ccccc1C(C(=O)NC1CCCCC1)N(CCc1cccs1)c1cccc(F)c1
InChIKey: UOJAOZUTLWAVAT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 mins by resazurin-based fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.62, ALogP 6.43, HBA 3, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C[C@@]1(F)C[C@@H](C(=O)NCc2cccc(Cl)c2F)N(C(=O)Nc2cn(C(N)=O)c3ccc(OCC(=O)O)cc23)C1
InChIKey: YRTXXGBYCJOVKB-UQBPGWFLSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.95, ALogP 3.47, HBA 6, HBD 4, PSA 155.99, QED 0.34
Compound (SMILES): N#CCOc1ccc2c(c1)c(NC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)NCc1cccc(Cl)c1F)cn2C(N)=O
InChIKey: SOCAXRLFGRNEPK-IFZYUDKTSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D after 1 hr
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.94, ALogP 3.57, HBA 6, HBD 3, PSA 142.48, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Cc1ccc2c(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)NCc3cccc(Cl)c3F)cn(C(N)=O)c2c1
InChIKey: ITTNDCXUUDNAPV-OAOOKAIFSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant human complement factor D after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.05, ALogP 4.56, HBA 6, HBD 3, PSA 135.76, QED 0.37
Compound (SMILES): OCC1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIKey: VIXNRMUNIQTMQR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using FAM-cAMP substrate by TR-FRET progressive binding assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.48, ALogP 2.5, HBA 7, HBD 1, PSA 74.61, QED 0.72
Compound (SMILES): Cc1cc(-c2cccnc2O[C@H]2CC[C@H](Nc3nc4ccccc4s3)CC2)ccn1
InChIKey: KCLSMKDCWUEFET-WGSAOQKQSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET Assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL, of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL, of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL, of serial diluted compounds were incubated with 5 uL, of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 19.61 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.55, ALogP 5.86, HBA 6, HBD 1, PSA 59.93, QED 0.44
Compound (SMILES): CC(=O)N1CCC(c2cccnc2O[C@H]2C[C@@H](Nc3ccc4ccccc4n3)C2)CC1
InChIKey: KWFULDZYTGWUOZ-OYRHEFFESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: IMAP TR-FRET Assay: Enzyme Activity. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 uL, of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 uL, of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. The data were analyzed with GraphPad Prism (La Jolla, Calif.).Enzyme Inhibition. To check the inhibition profile, 5 uL, of serial diluted compounds were incubated with 5 uL, of diluted PDE10 enzyme (BPS Bioscience, San Diego, Calif.) or tissue homogenate in a 384-well polystyrene assay plate (Corning, Corning, N.Y.).
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 416.53, ALogP 4.38, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CC(c2ncccc2-c2ccccc2)C1
InChIKey: IRDYXJLMBIXWOA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 354.41, ALogP 3.86, HBA 3, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2c1
InChIKey: VSPLHWROJCSRNJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 359.22, ALogP 4.57, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): Cc1nc(-c2cc(Cl)ccc2Cl)n2c1nnc1ccc(Cl)cc12
InChIKey: MCCMQVOHAUUTCR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 363.63, ALogP 5.21, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): COc1ccc(F)c(-c2nc(C)c3nnc4c(F)cc(OC)cc4n23)c1
InChIKey: OVFNIEPLLFYLGK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 356.33, ALogP 3.55, HBA 6, HBD 0, PSA 61.54, QED 0.56
Compound (SMILES): COc1cncc(-c2nc(C)c3nnc4c(F)cc(OC)cc4n23)c1
InChIKey: BIAGKVLTBOXOIO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 339.33, ALogP 2.8, HBA 7, HBD 0, PSA 74.43, QED 0.57
Compound (SMILES): COc1cc(OCc2ccccc2)cc2c1nnc1c(C)nc(-c3ccncc3C)n12
InChIKey: WLMFGIKOAOYYJI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant PDE10A1 expressed in baculovirus infected SF21 cells using [3H]cAMP as substrate after 30 mins by liquid scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.47, ALogP 4.54, HBA 7, HBD 0, PSA 74.43, QED 0.42
Compound (SMILES): CC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccncc1
InChIKey: CREHZYPJXWVELF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A1 using [3H]cAMP as substrate after 20 mins by TopCount scintillation counting
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 422.48, ALogP 5.46, HBA 5, HBD 0, PSA 61.31, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccncc2)c1
InChIKey: BMZWSVOHQGIQQC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A1 using [3H]cAMP as substrate after 20 mins by TopCount scintillation counting
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 388.47, ALogP 6.54, HBA 3, HBD 0, PSA 35.01, QED 0.34
Compound (SMILES): COc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)N(C)C2)cc1
InChIKey: MCBOAVVCEXFRNI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A1 using [3H]cAMP as substrate after 20 mins by TopCount scintillation counting
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 436.51, ALogP 5.21, HBA 4, HBD 0, PSA 51.66, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc3cnccc23)cc1
InChIKey: HOFPVFVFOSSUCE-CVKSISIWSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A1 using [3H]cAMP as substrate after 20 mins by TopCount scintillation counting
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 371.48, ALogP 4.79, HBA 3, HBD 1, PSA 54.35, QED 0.53
Compound (SMILES): CN(/N=C/c1cccc2cnccc12)C(=O)C1CC1c1ccc(C(C)(C)C)cc1
InChIKey: NDYHSLXSFZFYCJ-JVWAILMASA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A1 using [3H]cAMP as substrate after 20 mins by TopCount scintillation counting
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 0, PSA 45.56, QED 0.46
Compound (SMILES): O=C(N/N=C/c1cccc2cnccc12)C1CC1c1ccc(-c2ccccc2)cc1
InChIKey: ZDAVKLKMQSLIKR-OGLMXYFKSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A1 using [3H]cAMP as substrate after 20 mins by TopCount scintillation counting
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 391.47, ALogP 5.16, HBA 3, HBD 1, PSA 54.35, QED 0.38
Compound (SMILES): O=C(Cc1c(F)cccc1F)N(Cc1cccnc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: LHYZYAABXUYVGV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 495.53, ALogP 6.26, HBA 4, HBD 0, PSA 55.32, QED 0.25
Compound (SMILES): CCCC(=O)N(Cc1cccnc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: JNUUQLFRNOZZEE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.51, ALogP 5.54, HBA 4, HBD 0, PSA 55.32, QED 0.38
Compound (SMILES): CN(C(=O)COc1ccc(-c2c(-c3ccc(Cl)cc3)nc3sccn23)cc1)c1ccccn1
InChIKey: AGIRGRMROIHJQI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A using [3H]cAMP and [3H]cGMP as substrate after 30 mins by scintillation counting
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 474.97, ALogP 5.82, HBA 6, HBD 0, PSA 59.73, QED 0.31