lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: ARDQYQHWCPOWOW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 301.77, ALogP 3.79, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1
InChIKey: IJUDBVQZFGCZOP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.8, ALogP 4.1, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(=O)NC(CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: IPHZKRRKEVFZLV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 336.22, ALogP 4.44, HBA 2, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): COc1ccc(OC)c(C(CC(=O)c2cccc(NC(C)=O)c2)NC(C)=O)c1
InChIKey: VSOTTZCLSMTQRK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 384.43, ALogP 3.11, HBA 5, HBD 2, PSA 93.73, QED 0.68
Compound (SMILES): CC(=O)Nc1cccc(C(=O)CC(NC(C)=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: DMADSIZVXMZOKI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 369.38, ALogP 3, HBA 5, HBD 2, PSA 118.41, QED 0.44
Compound (SMILES): CC(=O)Nc1cccc(C(=O)CC(NC(C)=O)c2ccc(Cl)cc2)c1
InChIKey: GNIULPXTUKJQQN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 358.83, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1ccco1
InChIKey: WIOCAYLFIMBIKN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 257.29, ALogP 2.73, HBA 3, HBD 1, PSA 59.31, QED 0.84
Compound (SMILES): CC(=O)NC(CC(=O)c1ccccc1)c1cccs1
InChIKey: XQEYZDAREZFJNR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 273.36, ALogP 3.2, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(=O)NC(CC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: CZBJBUITSWZIQD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.29, ALogP 2.64, HBA 5, HBD 1, PSA 102.45, QED 0.5
Compound (SMILES): COc1ccc(OC)c(C(CC(=O)c2cc(Cl)cs2)NC(C)=O)c1
InChIKey: PZIYZEHQZMJKIS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.85, ALogP 3.87, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CC(=O)NC(CC(=O)c1cc(Cl)cs1)c1ccc(Cl)cc1
InChIKey: FRPINNJBWQLIBD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 342.25, ALogP 4.51, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CC(=O)NC(CC(=O)c1ccco1)c1ccccc1
InChIKey: YDHDJBRZQPSOFX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 257.29, ALogP 2.73, HBA 3, HBD 1, PSA 59.31, QED 0.84
Compound (SMILES): CC(=O)NC(CC(=O)c1cccs1)c1ccccc1
InChIKey: NZEPGEZUZFUDCY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 273.36, ALogP 3.2, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CC(=O)NC(CC(=O)c1cc(C)sc1C)c1cccc([N+](=O)[O-])c1
InChIKey: BKEIZQZPKCPYCZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.41, ALogP 3.72, HBA 5, HBD 1, PSA 89.31, QED 0.49
Compound (SMILES): CC(=O)NC(CC(=O)c1cc(C)sc1C)c1ccc(Cl)cc1
InChIKey: SOXUEFHAIPKBQP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.86, ALogP 4.47, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): CC(=O)NC(/C=C/c1ccccc1)CC(=O)c1ccccc1
InChIKey: ZCCHNBCTQGNZTA-OUKQBFOZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 293.37, ALogP 3.48, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(C(=O)CC(/C=C/c2ccccc2)NC(C)=O)c1
InChIKey: ZIDOYQKOBDSGMG-VAWYXSNFSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as decrease of uric acid formation preincubated for 5 mins by UV-visible spectrophotometric analysis
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 350.42, ALogP 3.44, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2
InChIKey: CFUUSJFFQOJXBU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.52, ALogP 5.11, HBA 5, HBD 1, PSA 51.45, QED 0.65
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCO2
InChIKey: TUGHBCXQTCPDTB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.49, ALogP 4.56, HBA 6, HBD 1, PSA 60.68, QED 0.68
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCS2
InChIKey: HPHDNFZGAJCFST-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.56, ALogP 5.27, HBA 6, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCN2
InChIKey: KJFFHMOHMITGAG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.51, ALogP 4.59, HBA 6, HBD 2, PSA 63.48, QED 0.66
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)COC2
InChIKey: LLTPBNKXSYWJPS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 380.49, ALogP 4.65, HBA 6, HBD 1, PSA 60.68, QED 0.67
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CSC2
InChIKey: KKWGEXKIRPFRKL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.56, ALogP 5.37, HBA 6, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)cnn13)CCC2
InChIKey: GIJGCBPQINCFDV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.49, ALogP 4.8, HBA 5, HBD 1, PSA 51.45, QED 0.68
Compound (SMILES): CCc1nn2c(NC(CC)CC)c3c(nc2c1-c1ccc(OC)cc1C)CCC3
InChIKey: MUZLWNKNGAZKLT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.55, ALogP 5.36, HBA 5, HBD 1, PSA 51.45, QED 0.59
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C4CCC4)nn13)CCC2
InChIKey: JCYYMKXKOHMNFK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.59, ALogP 6.07, HBA 5, HBD 1, PSA 51.45, QED 0.51
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C(F)(F)F)nn13)CCC2
InChIKey: NDQMQRNFYIBMAK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.49, ALogP 5.82, HBA 5, HBD 1, PSA 51.45, QED 0.53
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(CSC)nn13)CCC2
InChIKey: NEHGAJCRJDRGBX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.61, ALogP 5.67, HBA 6, HBD 1, PSA 51.45, QED 0.51
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(C)cc4C)c(C)nn13)CCC2
InChIKey: QLDOBVCXNIUGPV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.52, ALogP 5.41, HBA 4, HBD 1, PSA 42.22, QED 0.66
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(F)cc4C)c(C)nn13)CCC2
InChIKey: LFGLYBJFAWVWAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 366.48, ALogP 5.24, HBA 4, HBD 1, PSA 42.22, QED 0.67
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(N(C)C)cc4C)c(C)nn13)CCC2
InChIKey: COPLUTKVBZVTGC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 391.56, ALogP 5.17, HBA 5, HBD 1, PSA 45.46, QED 0.63
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4cc(C)ccc4C)c(C)nn13)CCC2
InChIKey: CTHDZVRRKZJPEN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.52, ALogP 5.41, HBA 4, HBD 1, PSA 42.22, QED 0.66
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4cc(C)c(OC)cc4C)c(C)nn13)CCC2
InChIKey: ZQOSUCBMFVYGJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.55, ALogP 5.42, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4c(C)cc(OC)cc4C)c(C)nn13)CCC2
InChIKey: YFNGKGYGTYBNSY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.55, ALogP 5.42, HBA 5, HBD 1, PSA 51.45, QED 0.61
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
InChIKey: LDIOUQIXNSSOGU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.94, ALogP 5.46, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4SC)c(C)nn13)CCC2
InChIKey: DRPXMMSIHPLGDW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 410.59, ALogP 5.52, HBA 6, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)c(OC)c4)c(C)nn13)CCC2
InChIKey: PUFQOMJIBBYBHY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.52, ALogP 4.81, HBA 6, HBD 1, PSA 60.68, QED 0.62
Compound (SMILES): CCOc1ccc(-c2c(C)nn3c(NC(CC)CC)c4c(nc23)CCC4)c(Cl)c1
InChIKey: WKIYPWQTEXHYRP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 412.97, ALogP 5.85, HBA 5, HBD 1, PSA 51.45, QED 0.53
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC(F)(F)F)cc4Cl)c(C)nn13)CCC2
InChIKey: XRRGVORLGIGJEN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.91, ALogP 6.35, HBA 5, HBD 1, PSA 51.45, QED 0.47
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(Cl)cc4Cl)c(C)nn13)CCC2
InChIKey: QGDKVBACZDAUJO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 403.36, ALogP 6.1, HBA 4, HBD 1, PSA 42.22, QED 0.56
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC(F)F)cc4Cl)c(C)nn13)CCC2
InChIKey: FGOBMMBNSOPRGB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.92, ALogP 6.05, HBA 5, HBD 1, PSA 51.45, QED 0.49
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(OC)cc3Cl)c(C)nn12
InChIKey: AJUSHXCANNUJMW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.9, ALogP 5.28, HBA 5, HBD 1, PSA 51.45, QED 0.64
Compound (SMILES): CCC(CC)Nc1c(C)c(C)nc2c(-c3ccc(OC)cc3Cl)c(C)nn12
InChIKey: PXSMAGHDBXPHEK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 386.93, ALogP 5.58, HBA 5, HBD 1, PSA 51.45, QED 0.6
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCO2
InChIKey: YLIDHLLMFUVJLQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 400.91, ALogP 4.9, HBA 6, HBD 1, PSA 60.68, QED 0.64
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)COC2
InChIKey: WKPMOOPAHTUXTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.91, ALogP 5, HBA 6, HBD 1, PSA 60.68, QED 0.63
Compound (SMILES): CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)OCC2
InChIKey: YBMGGKSGVALVNU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human corticotropin-releasing factor receptor 1 expressed in CHO-K1 cells after 2 hrs by gamma counting
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 400.91, ALogP 4.9, HBA 6, HBD 1, PSA 60.68, QED 0.64
Compound (SMILES): Cl.Cn1c(=O)c2c(cc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
InChIKey: DTNUQCRCHKWJCE-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 410.45, ALogP 1.03, HBA 8, HBD 1, PSA 101.98, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2C#N)n(C)c1=O
InChIKey: XCTNLNITUUOHNO-JOCHJYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 424.48, ALogP 1.42, HBA 8, HBD 1, PSA 101.98, QED 0.69
Compound (SMILES): CC[C@@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1
InChIKey: PNCYZOJJIHDBQW-HSZRJFAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.51, ALogP 1.81, HBA 8, HBD 1, PSA 101.98, QED 0.67
Compound (SMILES): CC[C@]1(N)CCCN(c2cc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(F)ccc2C#N)C1
InChIKey: PNCYZOJJIHDBQW-QHCPKHFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 1.81, HBA 8, HBD 1, PSA 101.98, QED 0.67
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)OCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: VISSDRDWSZZTOL-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 450.92, ALogP 2.26, HBA 7, HBD 3, PSA 97.61, QED 0.66
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)OCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: UDZOMCSFZYQATQ-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 464.94, ALogP 2.65, HBA 7, HBD 3, PSA 97.61, QED 0.64
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C\COC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: BFJWSYSBSKFPOC-IHBIINJRSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.974 nM (pChEMBL 9.010000228881836)
Descriptors: MW 476.95, ALogP 2.82, HBA 7, HBD 3, PSA 97.61, QED 0.58
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: NQGNBJDJBBGLPP-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 478.97, ALogP 3.04, HBA 7, HBD 3, PSA 97.61, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: KWHJCXJWRDCRNS-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.899 nM (pChEMBL 9.050000190734863)
Descriptors: MW 493, ALogP 3.43, HBA 7, HBD 3, PSA 97.61, QED 0.6
Compound (SMILES): CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: LSQYXEMRKZPISL-SEFGFODJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 507.02, ALogP 3.82, HBA 7, HBD 3, PSA 97.61, QED 0.58
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)OCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: PDAOQPMSSRNEMS-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 448.94, ALogP 2.81, HBA 6, HBD 3, PSA 88.38, QED 0.67
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)OCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: ZZEQRJLLJXGUOW-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.97, ALogP 3.21, HBA 6, HBD 3, PSA 88.38, QED 0.65
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OC
InChIKey: QQBQKXDOFNGQJS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 349.43, ALogP 4.03, HBA 5, HBD 0, PSA 47.48, QED 0.71
Compound (SMILES): CCCOc1cc2c(N3CCCC(c4ccccc4)C3)ncnc2cc1OC
InChIKey: ADRRQOWUXMNGNP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 377.49, ALogP 4.81, HBA 5, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCc1ccccn1
InChIKey: XMDGITHMDPNPPH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.52, ALogP 5, HBA 6, HBD 0, PSA 60.37, QED 0.43
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCc1cccnc1
InChIKey: DIIPOKFHWRIHNM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.52, ALogP 5, HBA 6, HBD 0, PSA 60.37, QED 0.43
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCc1ccncc1
InChIKey: OLIOKUJREAEWGP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 426.52, ALogP 5, HBA 6, HBD 0, PSA 60.37, QED 0.43
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCc1ccc2ccccc2n1
InChIKey: PJIGOJPXZKQCSE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 476.58, ALogP 6.15, HBA 6, HBD 0, PSA 60.37, QED 0.29
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1ccccc1
InChIKey: GQZJQKMCIMQHPY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 439.56, ALogP 5.64, HBA 5, HBD 0, PSA 47.48, QED 0.37
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1ccccn1
InChIKey: DWBBOQWADWMQGE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 440.55, ALogP 5.04, HBA 6, HBD 0, PSA 60.37, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1cccnc1
InChIKey: FKIOLIIYIFDDCW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2338 nM (pChEMBL 5.630000114440918)
Descriptors: MW 440.55, ALogP 5.04, HBA 6, HBD 0, PSA 60.37, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1ccncc1
InChIKey: HGHZWVNQYHVSEI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 440.55, ALogP 5.04, HBA 6, HBD 0, PSA 60.37, QED 0.4
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCc1ccc2ccccc2n1
InChIKey: MUQUFIBWWXZLNL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.61, ALogP 6.19, HBA 6, HBD 0, PSA 60.37, QED 0.27
Compound (SMILES): COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCCc1nc2ccccc2n1C
InChIKey: BKHNNIXZWBICGR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.64, ALogP 5.92, HBA 7, HBD 0, PSA 65.3, QED 0.24
Compound (SMILES): c1ccc2nc(CCOc3ccc4ccncc4c3)ccc2c1
InChIKey: RPAPWIFTZCSMEY-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 300.36, ALogP 4.4, HBA 3, HBD 0, PSA 35.01, QED 0.56
Compound (SMILES): COc1cc2ncnc(N(C)C)c2cc1OCCc1ccc2ccccc2n1
InChIKey: DHUGCEREBSKVDJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 374.44, ALogP 3.87, HBA 6, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): COc1cc2ncnc(-c3cccnc3)c2cc1OCCc1ccc2ccccc2n1
InChIKey: FVMVYWKWNZLMBT-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.46, ALogP 4.87, HBA 6, HBD 0, PSA 70.02, QED 0.4
Compound (SMILES): COc1cc2ncn(C)c(=O)c2cc1OCCc1ccc2ccccc2n1
InChIKey: CAOJZEUWYPUOJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of recombinant rat PDE10A expressed in Sf9 cells using [3H]cAMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 361.4, ALogP 3.11, HBA 6, HBD 0, PSA 66.24, QED 0.55
Compound (SMILES): CCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: UDZQOXYZTWUXKL-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.46, ALogP 3.75, HBA 3, HBD 3, PSA 68.36, QED 0.32
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(CCF)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: RYJKZDLYHRDHFV-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.48, ALogP 4.01, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(Cc1ccc(/C=C/C(=O)NO)cc1)CC(F)F
InChIKey: IMEJRZIOJSKZQW-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 413.47, ALogP 4.3, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1)NO
InChIKey: RATFTOZVIXBAHT-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.43, ALogP 4.29, HBA 3, HBD 3, PSA 68.36, QED 0.29
Compound (SMILES): CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: BQCWQIOZJSBQCJ-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.49, ALogP 4.14, HBA 3, HBD 3, PSA 68.36, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1
InChIKey: NILBGKYIZSUBNV-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.5, ALogP 4.69, HBA 3, HBD 3, PSA 68.36, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(CN(CCc2c[nH]c3ccccc23)CCC(F)(F)F)cc1)NO
InChIKey: WWESBPAOEMHYSU-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.46, ALogP 4.68, HBA 3, HBD 3, PSA 68.36, QED 0.26
Compound (SMILES): c1ccc2c(NCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: CMHPNWZOHZNFLB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.54, ALogP 4.42, HBA 4, HBD 1, PSA 37.39, QED 0.7
Compound (SMILES): c1ccc2c(NCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: GMQZFOMNKDBEQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.56, ALogP 4.81, HBA 4, HBD 1, PSA 37.39, QED 0.63
Compound (SMILES): c1ccc2c(NCCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: RMOFGAOSNXMCIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 395.59, ALogP 5.2, HBA 4, HBD 1, PSA 37.39, QED 0.56
Compound (SMILES): c1ccc2c(NCCCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: PWPZNYJSIAPFAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.62, ALogP 5.59, HBA 4, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): c1ccc2c(NCCCCCCCCCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: YEDTVNQWFBUMMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 423.65, ALogP 5.98, HBA 4, HBD 1, PSA 37.39, QED 0.43
Compound (SMILES): O=c1c2ccc(OCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2oc2ncccc12
InChIKey: BFOOQYHXKGWIBI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 507.63, ALogP 7.21, HBA 6, HBD 1, PSA 77.25, QED 0.16
Compound (SMILES): c1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CYAYCBCGPZWTLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 526.73, ALogP 8.71, HBA 4, HBD 2, PSA 49.84, QED 0.18
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)-c3ccccc3C4)c3c(nc2c1)CCCC3
InChIKey: ASEDWXNMPGNYLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 561.17, ALogP 9.36, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)-c3ccccc3C4)c3c(nc2c1)CCCC3
InChIKey: QUXSCHHIUKJGMX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 595.62, ALogP 10.01, HBA 4, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): Clc1ccc2c(NCCCCCCCOc3ccc(-c4cc5ccccc5o4)cc3)c3c(nc2c1)CCCC3
InChIKey: YKUWYPPZSUFMOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 539.12, ALogP 9.62, HBA 4, HBD 1, PSA 47.29, QED 0.17
Compound (SMILES): Clc1ccc2c(NCCCCCCCOc3cccc(-c4cc5ccccc5o4)c3)c3c(nc2c1)CCCC3
InChIKey: WJLFEPIYIQDTHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 539.12, ALogP 9.62, HBA 4, HBD 1, PSA 47.29, QED 0.17
Compound (SMILES): c1ccc2c(c1)Cc1c-2nc2ccccc2c1NCCCCCCCNc1c2c(nc3ccccc13)-c1ccccc1C2
InChIKey: NQXQNWAFOUTKOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 560.75, ALogP 9.4, HBA 4, HBD 2, PSA 49.84, QED 0.16
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: ITNHTGZJQXEGQP-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 581.8, ALogP 4.84, HBA 5, HBD 0, PSA 78, QED 0.39
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: WIVSRGYUTKKCGK-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 477, ALogP 3.6, HBA 6, HBD 3, PSA 88.38, QED 0.63
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2Cl)OCCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: PVRIXWSLFSMOIJ-SEFGFODJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 491.02, ALogP 3.99, HBA 6, HBD 3, PSA 88.38, QED 0.6
Compound (SMILES): CSc1ccc(Cc2cc3c(cc2Cl)OCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: SQJLKQWGSKVAHC-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 481.01, ALogP 3.36, HBA 7, HBD 3, PSA 88.38, QED 0.58
Compound (SMILES): CSc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: JLLGTIOLQFBCGJ-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 0.778 nM (pChEMBL 9.109999656677246)
Descriptors: MW 495.04, ALogP 3.75, HBA 7, HBD 3, PSA 88.38, QED 0.56
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H]2O[C@H](COCCCCOc3cc(Cl)c(Cc4ccc5c(c4)OCCO5)cc32)[C@H]1O
InChIKey: NWXNQOPEBMMIML-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.95, ALogP 2.41, HBA 8, HBD 3, PSA 106.84, QED 0.59
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H]2O[C@H](COCCCCCOc3cc(Cl)c(Cc4ccc5c(c4)OCCO5)cc32)[C@H]1O
InChIKey: IGSIKVWEKSFVBY-RTJMFUJLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction of [14C]-labeled AMG after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 506.98, ALogP 2.8, HBA 8, HBD 3, PSA 106.84, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: FBQCDJRSCUVUFL-SQNIBIBYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 299.5, ALogP 4.16, HBA 3, HBD 2, PSA 55.48, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(C(=O)O)[nH]c3ccccc23)cc1)NO
InChIKey: XYFCZPVZOGHAKD-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.42, ALogP 2.72, HBA 4, HBD 5, PSA 114.45, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1)NO
InChIKey: KFKMAKYLZATHBX-CCEZHUSRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 411.51, ALogP 4.69, HBA 3, HBD 4, PSA 77.15, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3ccccn3)[nH]c3ccccc23)cc1)NO
InChIKey: ZGMGPVWCRBYHRT-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.49, ALogP 4.08, HBA 4, HBD 4, PSA 90.04, QED 0.15
Compound (SMILES): COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: XRYFNEGYEABDIE-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.52, ALogP 4.09, HBA 5, HBD 4, PSA 99.27, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(CNCCc2c(-c3cccs3)[nH]c3ccccc23)cc1)NO
InChIKey: VUJJQKQOQDBDEW-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 417.53, ALogP 4.75, HBA 4, HBD 4, PSA 77.15, QED 0.14
Compound (SMILES): Cc1noc(C)c1-c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: JUFMUTAMQLDDPW-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.51, ALogP 4.29, HBA 5, HBD 4, PSA 103.18, QED 0.14
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: OBWNLXZLIGARLU-OUKQBFOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.52, ALogP 4.32, HBA 3, HBD 4, PSA 77.15, QED 0.21