lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1sc(Cl)cc1C1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(c2ccc(Cl)cc2)C1
InChIKey: CVJRTZXCDUIDJE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 569.95, ALogP 6.83, HBA 7, HBD 1, PSA 88.65, QED 0.29
Compound (SMILES): Fc1ccc(C2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ADPDUVSLLYZPDG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.86, ALogP 8.33, HBA 5, HBD 0, PSA 28.49, QED 0.28
Compound (SMILES): Fc1ccc(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZXZRUSJVPRADSQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 596.6, ALogP 9.97, HBA 6, HBD 0, PSA 28.49, QED 0.18
Compound (SMILES): NS(=O)(=O)c1sc(Cl)cc1C1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(c2ccc(F)cc2)C1
InChIKey: SAECAGYIKXOFCR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.49, ALogP 6.32, HBA 7, HBD 1, PSA 88.65, QED 0.31
Compound (SMILES): CN(C)c1ccc(C2CC(c3cc(Cl)sc3Cl)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: CYNFVXWBWLUEHB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 533.94, ALogP 8.25, HBA 6, HBD 0, PSA 31.73, QED 0.26
Compound (SMILES): CN(C)c1ccc(C2CC(c3cc(Cl)sc3SCc3ccccc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ROUHUVHINHWNOK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 621.68, ALogP 9.89, HBA 7, HBD 0, PSA 31.73, QED 0.16
Compound (SMILES): CN(C)c1ccc(C2CC(c3cc(Cl)sc3S(N)(=O)=O)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZURKKZUBCSLQKP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of Wistar albino rat xanthine oxidase isolated from liver using xanthine as substrate incubated for 15 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 578.57, ALogP 6.25, HBA 8, HBD 1, PSA 91.89, QED 0.29
Compound (SMILES): Cc1nc2sc(C(=O)NC3CCCCC3)c(N)c2c(C)c1Cl
InChIKey: QGJSQMXCGJOCHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 337.88, ALogP 4.21, HBA 4, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc(Cl)ccc1O
InChIKey: XHNSTUXYNVYHBA-UHFFFAOYSA-N
Target: T1R2/T1R3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7RTX0
Assay: Agonist activity at human T1R2/T1R3 expressed in HEK293T cells co-expressing Galpha15 assessed as calcium mobilization by fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 283.66, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)c1cc(Cl)ccc1O
InChIKey: MZECJNJNGITFBT-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.67, ALogP 4.46, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: JNCUABMBRCMFAR-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 350.12, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: RTMWXFHIEURUEK-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.57, ALogP 5.08, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cc(Cl)ccc2O)cc(C(F)(F)F)c1
InChIKey: RMJGNTXRKNPXBF-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.7, ALogP 4.33, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): Cc1c(C(F)(F)F)cc(NC(=O)c2cc(Cl)ccc2O)cc1C(F)(F)F
InChIKey: MIWDTWVEGVCOSG-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.7, ALogP 5.64, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(Cl)ccc1O
InChIKey: PHYVFDVJERSAEF-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.02, ALogP 5.26, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: GDFPOIHRMVYESO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.23, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: JNBXTAVYSJHVOK-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.26, ALogP 4.99, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)ccc1O
InChIKey: PJKOSKKLDHPIGI-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 367.22, ALogP 4.82, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Br)ccc1O
InChIKey: RHNWUOJJYHDFQF-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.13, ALogP 5.44, HBA 2, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): COc1ccc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: FYBGLYVXXGYEGQ-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 379.26, ALogP 4.69, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: UAYXSRUWKFPICX-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.23, ALogP 4.59, HBA 4, HBD 2, PSA 92.47, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SZERUUDEGZNTMV-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.71, ALogP 5.56, HBA 3, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CCGKBWKPPIGCGJ-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.7, ALogP 5.64, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: AUVZNRCGQRPQTC-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.8, ALogP 7.21, HBA 2, HBD 1, PSA 38.33, QED 0.4
Compound (SMILES): Oc1ccc(Cl)cc1CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SFKZQPLTMNAEQR-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 369.69, ALogP 5.7, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): O=C(Nc1cc(Cl)ccc1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XFKHDOHWIMSKRX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: YBMQJGHRUVZVEV-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 419.73, ALogP 4.88, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: URKZIEXMAZOOFU-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 397.7, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc(Cl)ccc1O
InChIKey: CBUMIHFDVHEEJX-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)c1cc(Cl)ccc1O
InChIKey: OAPJNIWWXJDUAC-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(Cl)ccc1O
InChIKey: PPJCTPWXZVMOIC-UHFFFAOYSA-N
Target: Transmembrane protease serine 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRS4
Assay: Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused with enterokinase cleavage sequence DYKDDDGDYKDDDDK expressed in Escherichia coli BL21 (DE3) using Z-Phe-Arg-7-amido-4-methylcoumarin hydrochloride as substrate by fluorometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.68, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIKey: UWVKRNOCDUPIDM-UHFFFAOYSA-N
Target: Acetolactate synthase catalytic subunit, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07342
Assay: Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.4, ALogP 1.34, HBA 9, HBD 2, PSA 137.97, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIKey: XMQFTWRPUQYINF-UHFFFAOYSA-N
Target: Acetolactate synthase catalytic subunit, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07342
Assay: Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 410.41, ALogP 0.93, HBA 9, HBD 2, PSA 145.81, QED 0.64
Compound (SMILES): CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIKey: BGNQYGRXEXDAIQ-UHFFFAOYSA-N
Target: Acetolactate synthase catalytic subunit, mitochondrial (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07342
Assay: Inhibition of Saccharomyces cerevisiae acetohydroxyacid synthase by colorimetric assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 414.4, ALogP -0.09, HBA 11, HBD 2, PSA 163.63, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4ncccc4c3)CC2)c(C)c1
InChIKey: XQMAOHBNNWOEMY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.54, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): COC(=O)c1ccc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)ccc2c1
InChIKey: DATGOSDUXLFFBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.59, ALogP 4.28, HBA 5, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIKey: ITGJFFJPSJUCAV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.5, ALogP 3.07, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)c(C)c1
InChIKey: AXTNZCAFBABGPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 336.46, ALogP 1.98, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCC3)CC2)c(C)c1
InChIKey: PHVRHTCDCSBUHT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.48, ALogP 2.37, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c(C)c1
InChIKey: MEBNHJBJWQLGKJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 378.54, ALogP 3.15, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCc4ccccc43)CC2)c(C)c1
InChIKey: NQMFSDCHKKCBGO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.58, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCCC3)CC2)c(C)c1
InChIKey: MDIBXDKRCPAXRN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 406.59, ALogP 3.93, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)c1
InChIKey: ZKLUZTNHZULPMT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 372.49, ALogP 3.34, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)c(C)c1
InChIKey: FTYXHWZQCHXAIF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 406.94, ALogP 4, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c(C)c1
InChIKey: WVDFTSHLRHONNQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.52, ALogP 3.65, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIKey: VHBFCSBJPSPTMJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.52, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c(C)c1
InChIKey: YXASVNXXDLDYLY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.59, ALogP 5.14, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)O)cc3)CC2)c(C)c1
InChIKey: RAHWEZQMYFRKQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.5, ALogP 3.04, HBA 4, HBD 2, PSA 103.78, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIKey: KFZWUCZBCCOJNY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.49, ALogP 3.25, HBA 5, HBD 1, PSA 109.62, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)c(C(N)=O)c3)CC2)c(C)c1
InChIKey: VPXLUSQZCVFMMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 498.65, ALogP 3.43, HBA 5, HBD 2, PSA 112.81, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(C)c1
InChIKey: LLIRRZHLWWMSKX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 414.57, ALogP 4.47, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)c(C)c1
InChIKey: YLMAGHDZWWDCIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 504.55, ALogP 3.64, HBA 5, HBD 1, PSA 100.62, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c(C)c1
InChIKey: FIRSPCYZVCCINW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.48, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)c(C)c1
InChIKey: MJBYLMZEAUEJCC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 451.39, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)c(C)c1
InChIKey: WFCUAMFQPSUSKP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 474.93, ALogP 5.02, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4ccccc4c3)CC2)c(C)c1
InChIKey: BVDXBRHNVHNETF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 422.55, ALogP 4.5, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cnc4ccccc4c3)CC2)c(C)c1
InChIKey: NUVLEPTXJOJTCZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.54, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cnccc34)CC2)c(C)c1
InChIKey: CQCHBQLUNLMZCI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 423.54, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4cc(C(=O)O)ccc4c3)CC2)c(C)c1
InChIKey: GMZGBUVNHYUXDX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.56, ALogP 4.19, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): COc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccc(C)cc3C)CC1)OCO2
InChIKey: FEYXMKVWSPEXEN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 446.53, ALogP 3.08, HBA 6, HBD 1, PSA 94.17, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(C)c1
InChIKey: IZSUPAURUFOUCJ-RTWAWAEBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 412.56, ALogP 3.38, HBA 3, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCC3)CC2)c(C)c1
InChIKey: DOBDVPZNHSSXOD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 364.51, ALogP 2.76, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)c1
InChIKey: DCVLSEPJWJHGSH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.64, ALogP 3.22, HBA 5, HBD 1, PSA 96.02, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCCC3)CC2)c(C)c1
InChIKey: SNNDKEVBSQJYHU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 392.57, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(C)c1
InChIKey: SIFPFSXBIUSPPE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.61, ALogP 3.79, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3F)CC2)c(C)c1
InChIKey: RKUHFQMRCULWRX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 390.48, ALogP 3.48, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)c(C)c1
InChIKey: AKXLLBKPENRNTI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.39, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)c(C)c1
InChIKey: IAUGXNCBEODYQM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 388.49, ALogP 3.05, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(O)cc3)CC2)c(C)c1
InChIKey: RHBRFKAVBDKUBY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 388.49, ALogP 3.05, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1
InChIKey: XCDKZFHLPMVUHY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 430.53, ALogP 3.13, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(C)c1
InChIKey: QBJLQYOBCXNXPN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 456.49, ALogP 4.24, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)c(C)c1
InChIKey: OGRSXYYJHFBVEB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.62, ALogP 4.33, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCOCC4)cc3)CC2)c(C)c1
InChIKey: PWCYXMRNEZRYAL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.6, ALogP 3.18, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c(C)c1
InChIKey: SVSMQFGAPYZVKX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 440.49, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c(C)c1
InChIKey: QZTYYJBKTZCVFW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 440.49, ALogP 4.36, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)c(C)c1
InChIKey: SPNKQMVVRWPQIK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 406.94, ALogP 4, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c(C)c1
InChIKey: BLVXKHNQAHBSEQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.38, ALogP 4.65, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(C)c1
InChIKey: JHAGPLHTNPSPQH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 441.38, ALogP 4.65, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4cccnc34)CC2)c(C)c1
InChIKey: GETSWMPUPCSSFR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.54, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC(C)C)CC2)c(C)c1
InChIKey: PVIHKUNRIIIXIC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH assessed as 6-methoxy-2-naphthaldehyde generation preincubated for 10 before addition of cyano(2-methyl-oxynaphthalen-6-yl)methyl trans-(3-phenyloxyran-2-yl) methyl carbonate by fluorescence analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.5, ALogP 2.48, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIKey: XJZGVGGXZKPYHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped flow CO2 hydration assay
Measurement: IC50 > 3900 nM (pChEMBL 5.408999919891357)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): O=P(Nc1cccnc1)(c1ccccc1)c1ccccc1
InChIKey: IJFWOYIPMNUROU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 294.29, ALogP 3.42, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(c1cccnc1)c1cccnc1
InChIKey: LQVYUDPCNNIYBD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 371.38, ALogP 4.54, HBA 3, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)c1cccnc1
InChIKey: OGXXKPFHNVXBOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 385.41, ALogP 4.41, HBA 3, HBD 0, PSA 46.09, QED 0.46
Compound (SMILES): COCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: KYVRRIBUUIKSND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 352.37, ALogP 3.46, HBA 3, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): N#CCCCN(c1cccnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: XWUMIHJVMJIXPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 361.39, ALogP 4.12, HBA 3, HBD 0, PSA 56.99, QED 0.47
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: DQLNXKOHYMLNQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 399.43, ALogP 4.41, HBA 3, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CCCN(c1cncnc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: GJNNRVZGIZOTOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 337.36, ALogP 3.62, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1nc2ccc(C(=O)NCc3ccccn3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: AWMOIFLKHCCNSA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 428.88, ALogP 4.23, HBA 6, HBD 1, PSA 85.07, QED 0.46