lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(Br)cc2)c1)c1ccc(Br)cc1F
InChIKey: YBQHUBGMNVPKBJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 556.25, ALogP 5.45, HBA 3, HBD 0, PSA 57.69, QED 0.42
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2F)c1
InChIKey: BPBILUJXTVFYPA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.89, ALogP 4.43, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)cc2)ccn1
InChIKey: ATCKLASZDJOYIF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 426.89, ALogP 3.68, HBA 5, HBD 1, PSA 103.16, QED 0.67
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(C#N)cc2F)ccn1
InChIKey: LIKKZAFTWWDUHJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 444.88, ALogP 3.82, HBA 5, HBD 1, PSA 103.16, QED 0.64
Compound (SMILES): CN(c1ccc(S(C)(=O)=O)cc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1
InChIKey: AONNRJIZKJKPTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 523.43, ALogP 3.93, HBA 5, HBD 1, PSA 100.62, QED 0.53
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1
InChIKey: DZIORABFFJKMDO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT-2 (unknown origin) by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.9, ALogP 4.29, HBA 4, HBD 1, PSA 90.27, QED 0.66
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Br)cc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: IAUUKGOIPIKJAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as prostaglandin F2alpha level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.39, ALogP 4.98, HBA 8, HBD 1, PSA 96.73, QED 0.34
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cc3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: DIQVFRKDSSVLSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as prostaglandin F2alpha level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.94, ALogP 4.87, HBA 8, HBD 1, PSA 96.73, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(OC)c(OC)c3)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: MQBXGNAJZJXJJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as prostaglandin F2alpha level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.54, ALogP 4.24, HBA 10, HBD 1, PSA 115.19, QED 0.33
Compound (SMILES): COc1ccc(-n2nc(C(=O)NN)nc2-c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ULUUFXBUHWSMEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as prostaglandin F2alpha level
Measurement: IC50 = 39800 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.41, ALogP 1.57, HBA 9, HBD 2, PSA 122.75, QED 0.35
Compound (SMILES): Fc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: DMMQHQTWNBAIGS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 299.37, ALogP 4.45, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Fc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1
InChIKey: OBAURJSGVNPFAW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using KKKSPGEYVNIEFG peptide substrate assessed as incorporation of [32P] into peptide by scintillation counting analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.83, ALogP 5.89, HBA 4, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
InChIKey: DGZVFKBKGVKNKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin) using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 4.06, HBA 6, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): CN1CCC(C)(c2cccc(O)c2)CC1
InChIKey: OFPJOMSIYKMXBO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed CHO cells assessed as inhibition of [35S]-GTP[gammaS] binding
Measurement: ED50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 205.3, ALogP 2.38, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(N4CC(=O)N(C5CC5)CC4=O)cc3)n2)n[nH]1
InChIKey: JXAKCZPGONRBSS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.61, ALogP 2.08, HBA 9, HBD 3, PSA 125.62, QED 0.43
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: UNKOUVAYOLLXER-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 409.45, ALogP 2.66, HBA 9, HBD 3, PSA 128.14, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3cccc([N+](=O)[O-])c3)n2)n[nH]1
InChIKey: HNGRAFLHXDDWDJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.45, ALogP 2.66, HBA 9, HBD 3, PSA 128.14, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C#N)cc3)n2)n[nH]1
InChIKey: KGYVTIPESOORDH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.47, ALogP 2.62, HBA 8, HBD 3, PSA 108.79, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)n[nH]1
InChIKey: RREAWCDQHHDDOO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.54, ALogP 1.39, HBA 9, HBD 4, PSA 145.16, QED 0.44
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: PTNJQVVLYMGNAG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 396.41, ALogP 2.74, HBA 9, HBD 3, PSA 134.13, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1Cl
InChIKey: VSNAFBXUZUBZJH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 456.94, ALogP 3.19, HBA 9, HBD 3, PSA 111.3, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: BOFOMRJODJQCEL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.52, ALogP 2.4, HBA 9, HBD 3, PSA 111.3, QED 0.48
Compound (SMILES): COC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIKey: OFBOOOMUWBLEBF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 423.48, ALogP 2.49, HBA 9, HBD 3, PSA 117.29, QED 0.49
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: JCYZOYYFUNAVJA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 422.49, ALogP 2.53, HBA 9, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
InChIKey: NKTDXYYRTOEURO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 408.47, ALogP 2.19, HBA 9, HBD 4, PSA 120.09, QED 0.45
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIKey: IKXGXIHBHZAPHF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 409.45, ALogP 2.62, HBA 9, HBD 3, PSA 117.29, QED 0.53
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3C[C@@H](C)O[C@@H](C)C3)n2)cc1
InChIKey: ULOSYFUAOUGRRE-GASCZTMLSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 437.5, ALogP 3.4, HBA 9, HBD 3, PSA 117.29, QED 0.5
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(S(C)(=O)=O)CC3)n2)cc1
InChIKey: XRYUZEDEBUKHHI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 486.56, ALogP 1.86, HBA 10, HBD 3, PSA 145.44, QED 0.42
Compound (SMILES): COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIKey: WCHNXJKSQIUKDO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 562.66, ALogP 3.6, HBA 10, HBD 3, PSA 145.44, QED 0.27
Compound (SMILES): COC(=O)c1ccc(Nc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: UVOJHCXRGFEGDQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.55, ALogP 3.68, HBA 9, HBD 4, PSA 120.09, QED 0.36
Compound (SMILES): COC(=O)c1ccc(Nc2nc(NCCN3CCOCC3)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: JEASYUIWLMGSRF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.52, ALogP 2.53, HBA 10, HBD 4, PSA 129.32, QED 0.36
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C(=O)O)cc3)n2)n[nH]1
InChIKey: OSTJBRYXROABFJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.47, ALogP 2.45, HBA 8, HBD 4, PSA 122.3, QED 0.49
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C(=O)OC(C)C)cc3)n2)n[nH]1
InChIKey: AXSWPLBOGOXUSL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.55, ALogP 3.31, HBA 9, HBD 3, PSA 111.3, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: QDAMPVLVKMZFDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 421.51, ALogP 2.11, HBA 8, HBD 4, PSA 114.1, QED 0.48
Compound (SMILES): COc1ccccc1Nc1nc(Nc2cc(C)[nH]n2)cc(N2CCN(C)CC2)n1
InChIKey: CCGKETUGLKHYOH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.48, ALogP 2.76, HBA 8, HBD 3, PSA 94.23, QED 0.59
Compound (SMILES): COc1cccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: XCZGGMCDIPJRJY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.48, ALogP 2.76, HBA 8, HBD 3, PSA 94.23, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: XDSAALDVHQCISS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 394.48, ALogP 2.76, HBA 8, HBD 3, PSA 94.23, QED 0.59
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccccc3Cl)n2)n[nH]1
InChIKey: TZAAKMNSRFRBJE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 398.9, ALogP 3.4, HBA 7, HBD 3, PSA 85, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3cccc(Cl)c3)n2)n[nH]1
InChIKey: XEEGMQIVYAJWAO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.9, ALogP 3.4, HBA 7, HBD 3, PSA 85, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(Cl)cc3)n2)n[nH]1
InChIKey: YXABNRNUULGJNP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.9, ALogP 3.4, HBA 7, HBD 3, PSA 85, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: IJAPKQGRWNBEJR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 421.51, ALogP 2.71, HBA 8, HBD 4, PSA 114.1, QED 0.48
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)n[nH]1
InChIKey: KWXSJRRBFUMJAN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 449.56, ALogP 2.58, HBA 9, HBD 3, PSA 97.47, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1.O=C(O)C(O)C(O)C(=O)O
InChIKey: KGWWHPZQLVVAPT-HRNDJLQDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant human Aurora A using peptide substrate PanVera Z'-Lyte kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): Cc1c(Cc2ccc(=O)n(CC(F)(F)F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: VODMPEKSMBLPKZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 396.34, ALogP 3.49, HBA 4, HBD 1, PSA 64.23, QED 0.67
Compound (SMILES): Cc1c(Cc2ccc(=O)n(CCCC(F)(F)F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: LUUDTRDPNJQXQO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.38, ALogP 3.66, HBA 5, HBD 1, PSA 77.12, QED 0.59
Compound (SMILES): Cc1c(Cc2ccc(=O)n(CCCC(F)(F)F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: AOSPJIRCOAPBCN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 424.39, ALogP 4.27, HBA 4, HBD 1, PSA 64.23, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: PHDYMEBDGLWRBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.41, ALogP 4.05, HBA 4, HBD 1, PSA 64.23, QED 0.56
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccc(F)cc3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: QXICVNVPMQVGEH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.39, ALogP 4.33, HBA 4, HBD 1, PSA 64.23, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccc(F)cc3)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FTZHMRDNGAXVGQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.4, ALogP 4.19, HBA 4, HBD 1, PSA 64.23, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3c(F)cccc3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: OKCSACASRDWOIB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.39, ALogP 4.33, HBA 4, HBD 1, PSA 64.23, QED 0.52
Compound (SMILES): Cc1c(Cc2ccc(=O)n(C(C)C)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: JTZZEYZGKLAZHB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 356.4, ALogP 3.51, HBA 4, HBD 1, PSA 64.23, QED 0.76
Compound (SMILES): Cc1c(-c2ccc(=O)n(C(C)C)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: DBYKEKHTYRIDQY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.37, ALogP 3.58, HBA 4, HBD 1, PSA 64.23, QED 0.79
Compound (SMILES): Cc1c(-c2ccc(=O)n(CC(F)(F)F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: SQRSFLBXXPFBHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.31, ALogP 3.56, HBA 4, HBD 1, PSA 64.23, QED 0.7
Compound (SMILES): Cc1c(-c2ccc(=O)n(C(C)C)c2)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: KZPHXDVVLJAMCO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 358.83, ALogP 4.1, HBA 4, HBD 1, PSA 64.23, QED 0.76
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccccc3)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: KWCICXAHCLQSAB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.44, ALogP 3.97, HBA 4, HBD 1, PSA 64.23, QED 0.53
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccccc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: WWJPBZDHDXCGQJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.42, ALogP 3.51, HBA 5, HBD 1, PSA 77.12, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccccc3F)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: YVTHYEMTBXGEMA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.43, ALogP 4.11, HBA 4, HBD 1, PSA 64.23, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: FUFRURSHUGZLGV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.42, ALogP 3.51, HBA 5, HBD 1, PSA 77.12, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3)c2)c2cc(F)ccc2n1CC(=O)O
InChIKey: WAAJITQYAZFPOC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.43, ALogP 4.11, HBA 4, HBD 1, PSA 64.23, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ONAHUFZOBQRSPA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human recombinant CRTh2 expressed in CHO-K1 cells by cAMP TR FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.42, ALogP 3.51, HBA 5, HBD 1, PSA 77.12, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O
InChIKey: WHORBCNXCLZUFL-HDFZMCSMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated Keap1 DC domain (unknown origin) by biolayer interferometry assay
Measurement: Kd = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1440.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: KWSIQJUNYMMCTB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-LDEETGEFL-NH2 binding to recombinant human Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia Coli BL21(DE3)pLysS cells centrifuged for 2 mins followed by 30 mins incubation under shaking condition by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 614.65, ALogP 3.42, HBA 8, HBD 2, PSA 167.82, QED 0.24
Compound (SMILES): CCC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(C(=O)OC)cc1
InChIKey: DWSNQTNHVPPDNE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.48, ALogP 3.87, HBA 5, HBD 2, PSA 99.7, QED 0.55
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)C(C)C)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: PTQKJRSUGYCEKS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 446.5, ALogP 4.12, HBA 5, HBD 2, PSA 99.7, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: PBGPYSDOPDLOPE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 460.53, ALogP 4.51, HBA 5, HBD 2, PSA 99.7, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: OKFJUGUFRGONOL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 480.52, ALogP 4.78, HBA 5, HBD 2, PSA 99.7, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: HXHFRPBXBAQSDS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 496.52, ALogP 4.48, HBA 6, HBD 3, PSA 119.93, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccc(C)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: FNMSFZOWOJNUNG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.55, ALogP 5.08, HBA 5, HBD 2, PSA 99.7, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: HSSHRJYCQSECJO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 514.97, ALogP 5.43, HBA 5, HBD 2, PSA 99.7, QED 0.25
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccc(F)c3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: XBTJBIPZTGKTKB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 498.51, ALogP 4.91, HBA 5, HBD 2, PSA 99.7, QED 0.28
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: BXWVWUDCGOGEIF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 481.51, ALogP 4.17, HBA 6, HBD 2, PSA 112.59, QED 0.3
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: FVQSDZBSWYFMDU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.51, ALogP 4.17, HBA 6, HBD 2, PSA 112.59, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: DIPLPZVHIHGFID-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 432.48, ALogP 3.87, HBA 5, HBD 2, PSA 99.7, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: VDQOGRRSRLIKNI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 502.55, ALogP 3.03, HBA 6, HBD 3, PSA 146.45, QED 0.33
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1O
InChIKey: FUPXNUQPCGAPBJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 434.45, ALogP 3.19, HBA 6, HBD 3, PSA 119.93, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(O)c1
InChIKey: WXJRFUCTFAICAK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 434.45, ALogP 3.19, HBA 6, HBD 3, PSA 119.93, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1
InChIKey: NVXAKINZGSWVSQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 448.48, ALogP 3.49, HBA 6, HBD 2, PSA 108.93, QED 0.54
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(C)c1
InChIKey: PVKVDFFIHLTUAI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 432.48, ALogP 3.79, HBA 5, HBD 2, PSA 99.7, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(Cl)c1
InChIKey: SLWUQKYPDSVQDQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 452.89, ALogP 4.14, HBA 5, HBD 2, PSA 99.7, QED 0.55
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(F)c1
InChIKey: GHDDCXSCFAYGOE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 436.44, ALogP 3.62, HBA 5, HBD 2, PSA 99.7, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: LIFGURQFZLMSDE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.48, ALogP 3.79, HBA 5, HBD 2, PSA 99.7, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1
InChIKey: YNLKQIOLKASQMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.5, ALogP 4.31, HBA 6, HBD 2, PSA 112.59, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(Cl)ccc23)cc1
InChIKey: KDQBNEAEXKTWOE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 515.95, ALogP 4.82, HBA 6, HBD 2, PSA 112.59, QED 0.27
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(C)ccc23)cc1
InChIKey: SYPOLHKTNMKYKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.54, ALogP 4.48, HBA 6, HBD 2, PSA 112.59, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3cc(OC)ccc23)cc1
InChIKey: QWVUNBVOWWESKG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 511.53, ALogP 4.18, HBA 7, HBD 2, PSA 121.82, QED 0.27
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3c(F)cccc23)cc1
InChIKey: XUZJLEGAXFPMGU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 499.5, ALogP 4.31, HBA 6, HBD 2, PSA 112.59, QED 0.29
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3c(Cl)cccc23)cc1
InChIKey: BEYNTSQRUADDKW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 515.95, ALogP 4.82, HBA 6, HBD 2, PSA 112.59, QED 0.27
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3c(C)cccc23)cc1
InChIKey: JCKXQFBGIAUQOA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.48, ALogP 3.79, HBA 5, HBD 2, PSA 99.7, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: LEYFQAPODQGDNB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 495.54, ALogP 4.56, HBA 6, HBD 2, PSA 112.59, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: VTLKWNOBQSGVMF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 495.54, ALogP 4.56, HBA 6, HBD 2, PSA 112.59, QED 0.27
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: LSUVGQDQWUXKCN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 495.54, ALogP 4.48, HBA 6, HBD 2, PSA 112.59, QED 0.29
Compound (SMILES): CCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1
InChIKey: ZBEMOCUXMQAKPF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.5, ALogP 4.18, HBA 5, HBD 2, PSA 99.7, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(O)c1
InChIKey: CNXFBAHAJJGIJV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.48, ALogP 3.58, HBA 6, HBD 3, PSA 119.93, QED 0.48
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(OC)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: IUQYPSDRRZMROU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 432.48, ALogP 3.57, HBA 5, HBD 1, PSA 88.7, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C2C(C(C)=O)=C(OC(C)=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: MJOGPIWBJPURCJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 460.49, ALogP 3.49, HBA 6, HBD 1, PSA 105.77, QED 0.54
Compound (SMILES): CCCC(=O)OC1=C(C(C)=O)C(c2ccc(C(=O)OC)cc2)N(CCc2c(C)[nH]c3ccccc23)C1=O
InChIKey: MERQXJMWAKHWIC-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Potentiation of rat recombinant GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as increase in glutamate/glycine-induced current response by two-electrode voltage clamp technique relative to control
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 502.57, ALogP 4.58, HBA 6, HBD 1, PSA 105.77, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1
InChIKey: XYCUMRCEIXIERA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant GluN1/GluN2A expressed in Xenopus laevis oocytes assessed as reduction in current response
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 492.53, ALogP 4.84, HBA 6, HBD 1, PSA 96.8, QED 0.29
Compound (SMILES): Oc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c(O)c1
InChIKey: GZDKFJISBISDKY-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 512.2, ALogP 6.77, HBA 2, HBD 4, PSA 72.04, QED 0.22
Compound (SMILES): Fc1ccccc1C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIKey: VHCYTGQQFRJRNQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 498.19, ALogP 7.49, HBA 0, HBD 2, PSA 31.58, QED 0.26
Compound (SMILES): Clc1cccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)c1
InChIKey: KQDUSQCYKUCYMT-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 514.65, ALogP 8.01, HBA 0, HBD 2, PSA 31.58, QED 0.24