lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CCc2cnc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: PTNJOPIMXYSYOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 305.41, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): c1nc2cc(-c3nnc(CCc4ccc5c(c4)OCO5)o3)ccc2[nH]1
InChIKey: AEGRFYUMJDULKE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.34, ALogP 3.13, HBA 6, HBD 1, PSA 86.06, QED 0.62
Compound (SMILES): Fc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)c(F)c1
InChIKey: QJNFIVBBKIQWKQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 326.31, ALogP 3.68, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: BOHJCIUHLYRUMM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 358.32, ALogP 4.42, HBA 4, HBD 1, PSA 67.6, QED 0.59
Compound (SMILES): FC(F)(F)c1ccc(C(F)(F)F)c(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)c1
InChIKey: YHDRDFWMKNEBGA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 426.32, ALogP 5.44, HBA 4, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: RTWPGCQKPUAQPX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 306.39, ALogP 3.87, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZOUIFXFPCBTXDS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c(OC)c1
InChIKey: SXILLCHHGXYXGH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): COc1cccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c1OC
InChIKey: PGOIBMREWDPPGV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.45, ALogP 3.88, HBA 6, HBD 1, PSA 72.92, QED 0.56
Compound (SMILES): c1nc2cc(-c3nnc(CCc4ccc5c(c4)OCO5)s3)ccc2[nH]1
InChIKey: PURGSYUYGRNYOZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 350.4, ALogP 3.6, HBA 6, HBD 1, PSA 72.92, QED 0.61
Compound (SMILES): Fc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)c(F)c1
InChIKey: ILRZDJBOXJLREG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.37, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1
InChIKey: ODURKURUHXWNHZ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 374.39, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): COc1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: ZONFSXMNDBXNOQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.49, ALogP 4.39, HBA 7, HBD 1, PSA 72.92, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2nnc(-c3ccc4[nH]cnc4c3)s2)cc1OC
InChIKey: GEDBSTPYAKXKIP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.48, ALogP 3.07, HBA 8, HBD 1, PSA 107.06, QED 0.51
Compound (SMILES): c1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1
InChIKey: LSZPAASTOYLCQH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.34, ALogP 3.06, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): COc1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1
InChIKey: IUAIHDZVYOYFBY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.37, ALogP 3.07, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1cccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)c1
InChIKey: MLNDVJZTLSHMBU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 319.37, ALogP 3.07, HBA 5, HBD 1, PSA 68.62, QED 0.61
Compound (SMILES): COc1ccc(CCn2cc(-c3ccc4[nH]cnc4c3)nn2)cc1OC
InChIKey: WUSACXJBMWPPPL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 349.39, ALogP 3.08, HBA 6, HBD 1, PSA 77.85, QED 0.58
Compound (SMILES): c1cc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)ccn1
InChIKey: CRIWNHJPYAHSBX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 3.3, HBA 6, HBD 1, PSA 80.49, QED 0.58
Compound (SMILES): OCCSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: SEFDAANASATWHD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 262.29, ALogP 1.7, HBA 6, HBD 2, PSA 87.83, QED 0.7
Compound (SMILES): CN(C)C(=O)CSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: OINUDTGSTJMRBS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.35, ALogP 1.79, HBA 6, HBD 1, PSA 87.91, QED 0.74
Compound (SMILES): CSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: JQJBZGYRDZXPJI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 232.27, ALogP 2.33, HBA 5, HBD 1, PSA 67.6, QED 0.69
Compound (SMILES): CCSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: QFCSGTKJHJMJDR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 246.29, ALogP 2.72, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): CCCCCCCCSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: UHZDXOULDZHCDJ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 330.46, ALogP 5.07, HBA 5, HBD 1, PSA 67.6, QED 0.44
Compound (SMILES): C=CCSc1nnc(-c2ccc3[nH]cnc3c2)o1
InChIKey: XVIDYGSAQLUXTC-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 258.31, ALogP 2.89, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): c1ccc(CSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: KENKFSUYPQBEGQ-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): c1ccc2cc(CSc3nnc(-c4ccc5[nH]cnc5c4)o3)ccc2c1
InChIKey: PMHJKCKTMDELON-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.43, ALogP 5.06, HBA 5, HBD 1, PSA 67.6, QED 0.45
Compound (SMILES): c1ccc(CCSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: XKHHGJASCKGZHE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.39, ALogP 3.95, HBA 5, HBD 1, PSA 67.6, QED 0.56
Compound (SMILES): c1ccc(CCCSc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: PLZCJCOQBAAQPL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 336.42, ALogP 4.34, HBA 5, HBD 1, PSA 67.6, QED 0.42
Compound (SMILES): c1ccc(CNc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: NQCVSGHINWXZTR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 291.31, ALogP 3.23, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): c1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: RWUTUVLHSOYRBG-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.33, ALogP 3.4, HBA 4, HBD 1, PSA 67.6, QED 0.63
Compound (SMILES): c1ccc(OCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: LTNDWHDFNBSQHT-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 292.3, ALogP 3.19, HBA 5, HBD 1, PSA 76.83, QED 0.62
Compound (SMILES): c1ccc(SCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1
InChIKey: PNGMEQKENMASHD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): O=S(=O)(Cc1nnc(-c2ccc3[nH]cnc3c2)o1)c1ccccc1
InChIKey: UPDRYRAYBYUUKL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.36, ALogP 2.59, HBA 6, HBD 1, PSA 101.74, QED 0.61
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1OC
InChIKey: LRSHECROBZSRBX-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 350.38, ALogP 3.42, HBA 6, HBD 1, PSA 86.06, QED 0.57
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)c(OC)c1
InChIKey: GKYUYHRPWWLTDD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.38, ALogP 3.42, HBA 6, HBD 1, PSA 86.06, QED 0.57
Compound (SMILES): COc1cccc(CCc2nnc(-c3ccc4[nH]cnc4c3)o2)c1OC
InChIKey: HOETUZCVUFCUGK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase expressed in Escherichia coli DH5alpha using H-Gln-AMC as substrate by fluorometric analysis in presence of pyroglutamyl aminopeptidase
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 350.38, ALogP 3.42, HBA 6, HBD 1, PSA 86.06, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(C(=O)N3CCC(c4ccccc4)CC3)cs2)cc1
InChIKey: ZKXRYBQRAAUEOI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.51, ALogP 4.92, HBA 5, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCC(C4CCCCC4)CC3)cs2)cc1
InChIKey: ZOURVSHPIPDTAT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.56, ALogP 5.63, HBA 4, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(C)C3C)cs2)cc1
InChIKey: YKFSMOUFOXUQLG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of NaV1.5 channel (unknown origin) by patch express-based electrophysiology assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.47, ALogP 4.46, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC1CCCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)C1C
InChIKey: OIKKWZUQICZOOT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.45, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): Cc1sc(Nc2cc3c(cc2F)OCO3)nc1C(=O)N1CCCC(C)C1C
InChIKey: SEMFMCZEFJOTEB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 4.32, HBA 6, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): CC1CCCN(C(=O)c2nc(Nc3cc4c(cc3F)OCO4)sc2Cl)C1C
InChIKey: GGKQWFQQUMWVOB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.89, ALogP 4.67, HBA 6, HBD 1, PSA 63.69, QED 0.79
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCCC(C)C1C
InChIKey: ODUIXUGXPFKQLG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@H](C)[C@@H]1C
InChIKey: ODUIXUGXPFKQLG-QWRGUYRKSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Antagonist activity at TRPC6 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@@H](C)[C@H]1C
InChIKey: ODUIXUGXPFKQLG-GHMZBOCLSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.9, ALogP 5.25, HBA 4, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): O=C(c1csc(Nc2ccc3c(c2)OCO3)n1)N1CCc2ccccc2C1
InChIKey: JFIIPBIYIJFPEE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.44, ALogP 3.81, HBA 6, HBD 1, PSA 63.69, QED 0.75
Compound (SMILES): CC1c2ccccc2CCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIKey: AOMYTFOGWHSXRM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 393.47, ALogP 4.37, HBA 6, HBD 1, PSA 63.69, QED 0.72
Compound (SMILES): Cc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ccccc2C1C
InChIKey: DXYANPCOKLRSRL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 407.5, ALogP 4.68, HBA 6, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): Cc1sc(Nc2ccc3c(c2)OCO3)nc1C(=O)N1CCc2ncccc2C1C
InChIKey: XCECBBSCBREWRA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.48, ALogP 4.08, HBA 7, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCc2ncccc2C1
InChIKey: MSTRPYBYQABRCX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.88, ALogP 4.58, HBA 5, HBD 1, PSA 58.12, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cs2)cc1
InChIKey: WORQHMTVOPUIRG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.44, ALogP 4.07, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3)n2)CC1
InChIKey: VEIFRHMKIXVPLN-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.86, ALogP 4.41, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc(C(=O)N3CCC(C)CC3)cs2)cc1
InChIKey: QHHMGNMLPPWWIO-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.44, ALogP 3.77, HBA 5, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccccc3Cl)n2)CC1
InChIKey: SZHIEAIGXTYYJS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 335.86, ALogP 4.41, HBA 4, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3F)n2)CC1
InChIKey: JQPJFOCBVPNBNK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.85, ALogP 4.55, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): CC1CCN(C(=O)c2csc(Nc3ccc4c(c3)OCO4)n2)CC1
InChIKey: VQYLWKAFQNHLFX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 345.42, ALogP 3.49, HBA 6, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCCC3C)cs2)cc1
InChIKey: BQCVGSNZEUQCIS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 315.44, ALogP 4.21, HBA 4, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCCC3c3ccccc3)cs2)cc1
InChIKey: LTQSYWKOQNDTCH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.51, ALogP 5.56, HBA 4, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCCC(c4ccccc4)C3)cs2)cc1
InChIKey: LJVXYOKHDBRGKR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human recombinant TRPC6 expressed in HEK293-MSRII cells assessed as carbachol-stimulated Ca2+/Na+ influx after 10 mins by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.51, ALogP 5.21, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: UOHICPTVJVFMJP-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 411.7
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIKey: BSTUCKBXYSNWNC-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.79
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2
InChIKey: VLHDRLRRYMNFDE-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.17
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1
InChIKey: PAJPDHPEMJKHGD-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.29
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)cc1
InChIKey: CTRAPHGWOBWVNW-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.74
Compound (SMILES): NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)c(Cl)c1
InChIKey: LISJXDSGLWWOAV-UHFFFAOYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human arginase-2 assessed as L-arginine conversion to L-ornithine measured as urea level after 1 hr by colorimetric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.18
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1
InChIKey: PNERZDHCXUYCAR-XDHOZWIPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.5, ALogP 5.05, HBA 5, HBD 1, PSA 70.75, QED 0.46
Compound (SMILES): CC1CCC(C(C)C)C(OCC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N5CCCC5C(N)=O)cc4)CC3)CC2)C1
InChIKey: ULVLGXQAAXYZAX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 622.9, ALogP 5.88, HBA 5, HBD 1, PSA 96.18, QED 0.33
Compound (SMILES): CC(C)c1ccc(OCC(=O)N2CCN(c3ccc(C(=O)N4CCCC4C(N)=O)cn3)CC2C)cc1
InChIKey: KNDZXIWRAPLXIX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 493.61, ALogP 2.41, HBA 6, HBD 1, PSA 109.07, QED 0.63
Compound (SMILES): CC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)CCC(=O)c4ccccc4)CC3)CC2)nc1)C(N)=O
InChIKey: UNYDCPZBDQWQEG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 591.75, ALogP 3.33, HBA 7, HBD 3, PSA 145.93, QED 0.3
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)cc1
InChIKey: QERGZKCOSZINMH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Activation of C-terminal FLAG-tagged human recombinant autotaxin using paranitrophenyl thymidine monophosphate as substrate measured every 2 mins by FRET assay
Measurement: EC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 619.85, ALogP 4.67, HBA 6, HBD 3, PSA 128.86, QED 0.3
Compound (SMILES): CC(O)C(NC(=O)c1ccc(N2CCC(CCCC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)CC2)nc1)C(N)=O
InChIKey: VWWKCCKKPVCFSR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Activation of C-terminal FLAG-tagged human recombinant autotaxin using paranitrophenyl thymidine monophosphate as substrate measured every 2 mins by FRET assay
Measurement: EC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 625.81, ALogP 4.58, HBA 6, HBD 3, PSA 128.86, QED 0.27
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)c1
InChIKey: QKLWNZWMNLYMPC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 577.77, ALogP 3.53, HBA 6, HBD 3, PSA 128.86, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)o2)cc1
InChIKey: OTNOEZRPNXYXSZ-YBFXNURJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 423.42, ALogP 5.02, HBA 5, HBD 1, PSA 87.82, QED 0.58
Compound (SMILES): CC1CN(c2ccc(C(=O)N3CCCC3C(N)=O)cn2)CCC1C(=O)COc1cccc2ccccc12
InChIKey: UOVRUCQCDIYKSY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Competitive inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 by Michaelis-Menten equation analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 500.6, ALogP 3.44, HBA 6, HBD 1, PSA 105.83, QED 0.53
Compound (SMILES): COc1cc(CCNC(=O)c2ccc3c(c2)nc(-c2cccc4ccccc24)n3CCc2ccc(OC)c(OC)c2)cc(OC)c1
InChIKey: QRSYDAOKNXFSHU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 615.73, ALogP 7.11, HBA 7, HBD 1, PSA 83.84, QED 0.16
Compound (SMILES): CC(C)C1C(=O)Nc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1C(=O)CN1CCCCC1
InChIKey: KMTXSWUBKJXAHO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 484.62, ALogP 2.96, HBA 5, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccccc2-c2cc(CC)n(CCN3CCCCC3)n2)cc1
InChIKey: JUQXVHBVQQAFEN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human recombinant autotaxin using synthetic substrate FS-3 measured every 2 mins by FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 481.66, ALogP 5.32, HBA 6, HBD 0, PSA 64.43, QED 0.37
Compound (SMILES): COc1cc(-c2ccc3nc(NC(C)=O)sc3c2)cnc1N
InChIKey: FFIJKEOXPCFSSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.37, ALogP 2.91, HBA 6, HBD 2, PSA 90.13, QED 0.78
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(N)c(C)c3)cc2s1
InChIKey: LAVQGWCQDPBURO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.37, ALogP 3.21, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(N)cc3C(F)(F)F)cc2s1
InChIKey: YZRLFCWOTPRMSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.34, ALogP 3.92, HBA 5, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccc(N)nc3)cc2s1
InChIKey: WNYMKNYCLRXAIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.34, ALogP 2.9, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(N)nc3)cc2s1
InChIKey: QMXXNFATNSQFMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 285.33, ALogP 2.29, HBA 6, HBD 2, PSA 93.79, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2s1
InChIKey: WUEXEUOEWYMTKK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.34, ALogP 3.92, HBA 5, HBD 2, PSA 80.9, QED 0.73
Compound (SMILES): Nc1ccc(-c2ccc3nc(NC(=O)CN4CCCCC4)sc3c2)cn1
InChIKey: FWNIAYUIKZYIFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.48, ALogP 3.36, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): Nc1ccc(-c2ccc3nc(NC(=O)CCCN4CCCCC4)sc3c2)cn1
InChIKey: QQUYWRDEIKGPDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.53, ALogP 4.15, HBA 6, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): Nc1ncc(-c2ccc3nc(NC(=O)CCCN4CCCCC4)sc3c2)cc1C(F)(F)F
InChIKey: VQMLHFMJGLDRTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.53, ALogP 5.16, HBA 6, HBD 2, PSA 84.14, QED 0.53
Compound (SMILES): Nc1ncc(-c2ccc3nc(NC(=O)CCCN4CCOCC4)sc3c2)cc1C(F)(F)F
InChIKey: SGVKRAMSHKOGQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.5, ALogP 4.01, HBA 7, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): CC(=O)Nc1cn2nc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: DQFGSJLFPXLINL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 336.28, ALogP 2.35, HBA 6, HBD 2, PSA 98.2, QED 0.75
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: TVUPSIBSWDXJGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 335.29, ALogP 2.96, HBA 5, HBD 2, PSA 85.31, QED 0.75
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)ncc2n1
InChIKey: JVFYISFUURNKER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.28, ALogP 2.35, HBA 6, HBD 2, PSA 98.2, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2o1
InChIKey: GVANWFSFGGXKAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.27, ALogP 3.45, HBA 5, HBD 2, PSA 94.04, QED 0.75
Compound (SMILES): CC(=O)Nc1ncc2cc(-c3cnc(N)c(C(F)(F)F)c3)ccc2n1
InChIKey: HLOHBDUWWWHNBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 347.3, ALogP 3.25, HBA 5, HBD 2, PSA 93.79, QED 0.74
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(C(F)(F)F)c3)cnc2n1
InChIKey: UVHKOCATXWUXBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 336.28, ALogP 2.35, HBA 6, HBD 2, PSA 98.2, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(N)c(C(F)(F)F)c3)cc2n1C
InChIKey: UPGZONKJKKGLIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.32, ALogP 3.19, HBA 5, HBD 2, PSA 85.83, QED 0.74
Compound (SMILES): COC(=O)c1ccc2nc(NC(C)=O)sc2c1
InChIKey: SJYCCQFFJCNNSS-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin) using 1alpha-phosphotidylinositol by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 250.28, ALogP 2.04, HBA 5, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cccnc3)cc2s1
InChIKey: IRENWYOEYVTIRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using [gamma33P]ATP as substrate by top counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 269.33, ALogP 3.32, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UHXLQEAPQSOPCF-JDTILAPWSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.69, ALogP 6.21, HBA 2, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SVELKCFXKPXYPF-MIXBDBMTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Binding affinity to NPC1 (unknown origin)
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 532.77, ALogP 4.86, HBA 5, HBD 2, PSA 90.31, QED 0.41
Compound (SMILES): Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1
InChIKey: FSVLONGGRYPEKX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 312.46, ALogP 3.99, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
InChIKey: USONDHXIUNXLQT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 18018 nM (pChEMBL 4.739999771118164)
Descriptors: MW 287.36, ALogP 2.28, HBA 5, HBD 2, PSA 83.39, QED 0.76
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCc3ccncc3)c2)c1
InChIKey: GSHNOGYRFZEDNR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 62839 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.38, ALogP 3.53, HBA 5, HBD 1, PSA 70.26, QED 0.75
Compound (SMILES): Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
InChIKey: PXVODVINMZHSGT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 27963 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.43, ALogP 2.93, HBA 5, HBD 2, PSA 69.4, QED 0.85
Compound (SMILES): Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1
InChIKey: DDZKIKXHCIUETL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate assessed as formation of nitric oxide measured up to 60 secs by hemoglobin capture assay
Measurement: Ki = 10429 nM (pChEMBL 4.980000019073486)
Descriptors: MW 365.45, ALogP 4.02, HBA 4, HBD 2, PSA 60.17, QED 0.59