lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: ZUURCFBMXFSBDG-GHXQVECXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 430.59, ALogP 4.4, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CCC23CCN(CC4CC4)CC2(Cc2ccc(O)cc23)C1
InChIKey: GZXQLSMWBRUUDH-NXGPHGMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.62, ALogP 4.45, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: ZPUNRBOAUGQHGN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 414.55, ALogP 4.65, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): O=C(NCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: GSIVVMWCXIZWND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 428.58, ALogP 4.32, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)C1=CCC23CCN(CC4CC4)CC2(C1)Cc1ccc(O)cc13
InChIKey: NTHJVYXPTLUAPN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 442.6, ALogP 4.37, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: IHIUGIVXARLYHP-YBXDKENTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 638.66, ALogP 7.1, HBA 7, HBD 1, PSA 87.38, QED 0.28
Compound (SMILES): CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2sccc2N1C(=O)OC(C)C
InChIKey: FWFBXCGTTOEINR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 536.54, ALogP 7.41, HBA 4, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(C)nc2N1C(=O)OC(C)C
InChIKey: PHPQWAVLQLGBBW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 545.52, ALogP 7.05, HBA 4, HBD 0, PSA 62.74, QED 0.38
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(OC)ccc2N1C(=O)OC(C)C
InChIKey: KGDMHJDXHMLILG-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 561.52, ALogP 6.75, HBA 5, HBD 0, PSA 71.97, QED 0.37
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: VWQOBAROGRCNBF-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.49, ALogP 7.76, HBA 4, HBD 0, PSA 62.74, QED 0.33
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(Br)ccc2N1C(=O)OC(C)C
InChIKey: GDEZPRWDAUUFHI-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 1297 nM (pChEMBL 5.889999866485596)
Descriptors: MW 610.39, ALogP 7.51, HBA 4, HBD 0, PSA 62.74, QED 0.26
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: WZJLXMGNKHQXBC-IRLDBZIGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 545.52, ALogP 7.05, HBA 4, HBD 0, PSA 62.74, QED 0.38
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(N(C)C)ccc2N1C(=O)OC(C)C
InChIKey: NUXKXDXUQRXXFZ-IRLDBZIGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 948 nM (pChEMBL 6.019999980926514)
Descriptors: MW 574.57, ALogP 6.81, HBA 5, HBD 0, PSA 65.98, QED 0.35
Compound (SMILES): CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C)N(C(=O)OC(C)C)c2ccc(C(F)(F)F)nc21
InChIKey: MQAKRHAHHZVESA-YJYMSZOUSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 585.47, ALogP 7.37, HBA 4, HBD 0, PSA 62.74, QED 0.35
Compound (SMILES): CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](C2CC2)N(C(=O)OC(C)C)c2ccc(C(F)(F)F)nc21
InChIKey: NYIHEGAQCNNENV-SFTDATJTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 611.51, ALogP 7.76, HBA 4, HBD 0, PSA 62.74, QED 0.32
Compound (SMILES): CC[C@@H]1C[C@H](N(C#N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: QJANCKLJERWNNK-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 582.47, ALogP 7.7, HBA 5, HBD 0, PSA 69.46, QED 0.21
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2noc(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: DPHADJMGSAFREI-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 639.52, ALogP 8.11, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[nH]n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: MIYRDRZJMJONGS-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 637.55, ALogP 8.45, HBA 5, HBD 1, PSA 74.35, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)no2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: MSVGJJXYBGNGBE-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 638.53, ALogP 8.72, HBA 6, HBD 0, PSA 71.7, QED 0.25
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn[nH]2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: CRISOXUVYKKAMM-AEFFLSMTSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 625.5, ALogP 6.93, HBA 7, HBD 1, PSA 100.13, QED 0.3
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnnn2C)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: QTKCNUUDQSUSAI-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 639.52, ALogP 6.94, HBA 8, HBD 0, PSA 89.27, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: LCSVCEOJFVHRIS-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 639.52, ALogP 6.94, HBA 8, HBD 0, PSA 89.27, QED 0.27
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(OC)ccc2N1C(=O)OC(C)C
InChIKey: VWOWLXGASBBCEB-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 601.55, ALogP 5.93, HBA 9, HBD 0, PSA 98.5, QED 0.31
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(Br)ccc2N1C(=O)OC(C)C
InChIKey: RETLFJPFCWRBSW-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 650.42, ALogP 6.69, HBA 8, HBD 0, PSA 89.27, QED 0.22
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: RENCWUQAAWPFAB-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 585.55, ALogP 6.23, HBA 8, HBD 0, PSA 89.27, QED 0.32
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCN)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: QLQICZLTQHFGRS-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 668.56, ALogP 6.36, HBA 9, HBD 1, PSA 115.29, QED 0.28
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: FVMOZMLQLDXVNW-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 669.55, ALogP 6.4, HBA 9, HBD 1, PSA 109.5, QED 0.27
Compound (SMILES): CC[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C(F)(F)F)ccc2N1C(=O)OC(C)C
InChIKey: LCSVCEOJFVHRIS-PKOBYXMFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 7416 nM (pChEMBL 5.130000114440918)
Descriptors: MW 639.52, ALogP 6.94, HBA 8, HBD 0, PSA 89.27, QED 0.27
Compound (SMILES): CC[C@H]1C[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(C)ccc2N1C(=O)OC(C)C
InChIKey: RENCWUQAAWPFAB-PZJWPPBQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 585.55, ALogP 6.23, HBA 8, HBD 0, PSA 89.27, QED 0.32
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N(C)C)ccc2N1C(=O)OC(C)C
InChIKey: LWAFWMQOBSIZJA-CTNGQTDRSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 614.6, ALogP 5.99, HBA 9, HBD 0, PSA 92.51, QED 0.3
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N)ccc2N1C(=O)OC(C)C
InChIKey: KJMOWFWASBWDCC-MJGOQNOKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 586.54, ALogP 5.51, HBA 9, HBD 1, PSA 115.29, QED 0.38
Compound (SMILES): CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(NC)ccc2N1C(=O)OC(C)C
InChIKey: NUBPGICVZAHRTE-QUCCMNQESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as reduction in fluorescent intensity by fluorescence analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.57, ALogP 5.97, HBA 9, HBD 1, PSA 101.3, QED 0.33
Compound (SMILES): CNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIKey: NLHAWPRZWKTHRI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.43, ALogP 1.92, HBA 8, HBD 3, PSA 90.89, QED 0.66
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: YOLJYZUKAHEMMW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.5, ALogP 2.7, HBA 8, HBD 3, PSA 90.89, QED 0.59
Compound (SMILES): c1ccc(Nc2nc(N3CCNCC3)nc3c(NCC4CC4)ncnc23)cc1
InChIKey: DQDGEUIZQDZJNE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 376.47, ALogP 2.39, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): Cc1cccc(Nc2nc(N3CCNCC3)nc3c(NCC4CC4)ncnc23)c1
InChIKey: RXHZZAQKNLAKBE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.5, ALogP 2.7, HBA 8, HBD 3, PSA 90.89, QED 0.59
Compound (SMILES): COc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: LQSAWYFZVGSKOD-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 406.49, ALogP 2.4, HBA 9, HBD 3, PSA 100.12, QED 0.55
Compound (SMILES): CCOc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: GCMDVJFHFRPNOF-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.52, ALogP 2.79, HBA 9, HBD 3, PSA 100.12, QED 0.51
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: HFLMLZKGLUEWBU-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.56, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.5
Compound (SMILES): CSc1cccc(Nc2nc(N3CCNCC3)nc3c(NCC4CC4)ncnc23)c1
InChIKey: LTWOBPGNTZWHLV-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 422.56, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.5
Compound (SMILES): CSc1ccc(Nc2nc(N3CCNCC3)nc3c(NCC4CC4)ncnc23)cc1
InChIKey: UAEPNLSYGYDOIJ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 422.56, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: KRRZJPGYPJAWIF-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 454.56, ALogP 1.8, HBA 10, HBD 3, PSA 125.03, QED 0.49
Compound (SMILES): CCSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: NEUMREBIAGWFFP-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 436.59, ALogP 3.51, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): FC(F)(F)Sc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: LHPSHJNVGBZRKP-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 476.53, ALogP 4.01, HBA 9, HBD 3, PSA 90.89, QED 0.44
Compound (SMILES): CCc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: FJWDTBVMTGQZHE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.52, ALogP 2.96, HBA 8, HBD 3, PSA 90.89, QED 0.55
Compound (SMILES): CC(C)c1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: BSKMSJDTAODBLA-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.55, ALogP 3.52, HBA 8, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): c1ccc(C2CC2)c(Nc2nc(N3CCNCC3)nc3c(NCC4CC4)ncnc23)c1
InChIKey: VMROWKMWIQDIOC-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.53, ALogP 3.27, HBA 8, HBD 3, PSA 90.89, QED 0.54
Compound (SMILES): Fc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: QMAZVNZXDLDRHV-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.46, ALogP 2.53, HBA 8, HBD 3, PSA 90.89, QED 0.59
Compound (SMILES): Clc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: RDIFQURIDHSIQE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 410.91, ALogP 3.05, HBA 8, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): Brc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: BFYLWXHVDLOFFM-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.36, ALogP 3.16, HBA 8, HBD 3, PSA 90.89, QED 0.52
Compound (SMILES): c1nc(NCC2CC2)c2nc(N3CCNCC3)nc(NC3CC3)c2n1
InChIKey: ZQBBKDYZMHAXHS-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 340.44, ALogP 1.23, HBA 8, HBD 3, PSA 90.89, QED 0.72
Compound (SMILES): c1nc(NCC2CC2)c2nc(N3CCNCC3)nc(NC3CCCCC3)c2n1
InChIKey: ZUOFFGPYGSNWFH-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 382.52, ALogP 2.4, HBA 8, HBD 3, PSA 90.89, QED 0.7
Compound (SMILES): CCCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIKey: PCZBPVNRRYCYIT-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.48, ALogP 2.7, HBA 8, HBD 3, PSA 90.89, QED 0.6
Compound (SMILES): CCCCCCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIKey: PWTLVHHVUNQJME-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.57, ALogP 3.87, HBA 8, HBD 3, PSA 90.89, QED 0.45
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NC3CCCCC3)ncnc12
InChIKey: DOQKCZFSWGCKGM-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.55, ALogP 3.63, HBA 8, HBD 3, PSA 90.89, QED 0.58
Compound (SMILES): CCN(CC)c1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIKey: MEAJTUKXCWPFLK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 392.51, ALogP 2.73, HBA 8, HBD 2, PSA 82.1, QED 0.66
Compound (SMILES): C#CCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12
InChIKey: VXULWMWQGKDAGA-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 374.45, ALogP 1.93, HBA 8, HBD 3, PSA 90.89, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccc3)ncnc12
InChIKey: NJHJSWPTONGOJH-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.53, ALogP 3.49, HBA 8, HBD 3, PSA 90.89, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12
InChIKey: MMFRIBVZDZPJIZ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.56, ALogP 3.56, HBA 9, HBD 3, PSA 90.89, QED 0.43
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12
InChIKey: KJKSIVYBHVCDPW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.55, ALogP 2.95, HBA 10, HBD 3, PSA 103.78, QED 0.42
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: OKFWSNYGFBNDNY-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.52, ALogP 3.09, HBA 8, HBD 3, PSA 90.89, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCN(C)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: NUFXLALNAXWORK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.52, ALogP 3.05, HBA 8, HBD 2, PSA 82.1, QED 0.65
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCOCC2)nc2c(NCC3CC3)ncnc12
InChIKey: JUXAOIHETZHGAN-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 391.48, ALogP 3.13, HBA 8, HBD 2, PSA 88.09, QED 0.66
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCC(CN)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: OANDGOOXAJUMJS-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.55, ALogP 3.47, HBA 8, HBD 3, PSA 104.88, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1nc(N2CCC(N)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: YZKJVPVYWUYQCB-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.52, ALogP 3.22, HBA 8, HBD 3, PSA 104.88, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(NC2CCNCC2)nc2c(NCC3CC3)ncnc12
InChIKey: XSZRAKDUCVCZHL-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.52, ALogP 3.46, HBA 8, HBD 4, PSA 99.68, QED 0.48
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CCC3)ncnc12
InChIKey: CTVDONJQOOOPSC-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.59, ALogP 3.51, HBA 9, HBD 3, PSA 90.89, QED 0.48
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCCC3CC3)ncnc12
InChIKey: XJFHBBNECPEYDI-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.59, ALogP 3.51, HBA 9, HBD 3, PSA 90.89, QED 0.46
Compound (SMILES): COCCNc1ncnc2c(Nc3ccccc3SC)nc(N3CCNCC3)nc12
InChIKey: HLBHCLSWXWEMKG-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.55, ALogP 2.35, HBA 10, HBD 3, PSA 100.12, QED 0.37
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12
InChIKey: PHKHWGOIUSHNOW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 464.62, ALogP 3.97, HBA 10, HBD 3, PSA 90.89, QED 0.35
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12
InChIKey: CRHWNBWMRCMSKX-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.61, ALogP 3.36, HBA 11, HBD 3, PSA 103.78, QED 0.35
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3ccccn3)ncnc12
InChIKey: DSLNTWMZXCSTJK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 459.58, ALogP 3.3, HBA 10, HBD 3, PSA 103.78, QED 0.36
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(N)ncnc12
InChIKey: PNOKOKCTKHDOEK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.47, ALogP 1.88, HBA 9, HBD 3, PSA 104.88, QED 0.6
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC[C@@H](N)C2)nc2c(NCC3CC3)ncnc12
InChIKey: QIHGNXDRDHNVTP-OAHLLOKOSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.59, ALogP 3.63, HBA 9, HBD 3, PSA 104.88, QED 0.48
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC[C@H](N)C2)nc2c(NCC3CC3)ncnc12
InChIKey: QIHGNXDRDHNVTP-HNNXBMFYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 436.59, ALogP 3.63, HBA 9, HBD 3, PSA 104.88, QED 0.48
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC(CN)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: BFZMPTADDHPFBD-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.62, ALogP 3.88, HBA 9, HBD 3, PSA 104.88, QED 0.44
Compound (SMILES): CSc1ccccc1Nc1nc(N2CC(CN)C2)nc2c(NCC3CC3)ncnc12
InChIKey: XPEUUFJFXNHZDP-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.56, ALogP 3.1, HBA 9, HBD 3, PSA 104.88, QED 0.47
Compound (SMILES): CSc1ccccc1Nc1nc(N2CC3(CNC3)C2)nc2c(NCC3CC3)ncnc12
InChIKey: HWRXWXISYHCNJM-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.57, ALogP 3.12, HBA 9, HBD 3, PSA 90.89, QED 0.49
Compound (SMILES): CNCCN(C)c1nc(Nc2ccccc2SC)c2ncnc(NCC3CC3)c2n1
InChIKey: YLTVOWRHRPQQAW-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.58, ALogP 3.36, HBA 9, HBD 3, PSA 90.89, QED 0.42
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCC(CN(C)C)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: BDUDIJBHLOBMBD-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.67, ALogP 4.49, HBA 9, HBD 2, PSA 82.1, QED 0.43
Compound (SMILES): CSc1ccccc1Nc1nc(N2CCN(C)CC2)nc2c(NCC3CC3)ncnc12
InChIKey: WQRSBUAQNVYRRN-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human ketohexokinase isoform C expressed in Escherichia coli BL21 (DE3) cells using D-fructose as substrate after 12 to 15 mins by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.59, ALogP 3.46, HBA 9, HBD 2, PSA 82.1, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3F)c(C(N)=O)cnc2c1
InChIKey: KFUKDXYDCKKZNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.39, ALogP 4.49, HBA 5, HBD 2, PSA 94.04, QED 0.55
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(N)=O)cnc2c1
InChIKey: FXGZSKNYBROIMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.51, ALogP 5.65, HBA 5, HBD 2, PSA 94.04, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1
InChIKey: OWUQUQCSBQATFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 6.25, HBA 5, HBD 2, PSA 88.25, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccccc3F)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: ULNHSRPVGJEURD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.42, ALogP 4.5, HBA 6, HBD 2, PSA 103.27, QED 0.51
Compound (SMILES): COc1cc2c(Nc3ccccc3C(C)(C)C)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: LVFMQRNYMLOTHM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.54, ALogP 5.66, HBA 6, HBD 2, PSA 103.27, QED 0.41
Compound (SMILES): COc1cc2c(Nc3ccccc3CCN3CCOCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: ZMSXXNUUWMPXGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 501.59, ALogP 4.23, HBA 8, HBD 2, PSA 115.74, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccccc3C(=O)c3ccccn3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: BETHVCQFAJRUPN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 493.52, ALogP 4.98, HBA 8, HBD 2, PSA 133.23, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: MWCQWHMNJUFCOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 394.48, ALogP 4.36, HBA 6, HBD 2, PSA 103.27, QED 0.67
Compound (SMILES): COc1cc2c(Nc3ccccc3N3CCOCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: AAVAYKQPRIQKRX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 473.53, ALogP 4.19, HBA 8, HBD 2, PSA 115.74, QED 0.43
Compound (SMILES): COc1cc2c(Nc3ccccc3C(=O)N3CCCCC3)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: JBGVCJHAJVIUSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 499.57, ALogP 4.98, HBA 7, HBD 2, PSA 123.58, QED 0.38
Compound (SMILES): COc1cc2c(Nc3cccc4cccnc34)c(C(N)=O)cnc2cc1-c1c(C)noc1C
InChIKey: UJPOOIUOVCPCTL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.48, ALogP 4.91, HBA 7, HBD 2, PSA 116.16, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3F)c12
InChIKey: JCZOIJULGKPMDH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.4, ALogP 4.29, HBA 6, HBD 1, PSA 85.94, QED 0.48
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3C(C)(C)C)c12
InChIKey: VOXWVXCIJOFLCE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.52, ALogP 5.44, HBA 6, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(-c3ccccc3OC(F)(F)F)c12
InChIKey: ALRNRROHBGTUFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 470.41, ALogP 5.05, HBA 7, HBD 1, PSA 95.17, QED 0.4
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccc3)c12
InChIKey: VYWGWQXJWULHNO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.44, ALogP 4.21, HBA 6, HBD 1, PSA 85.94, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(Cc3ccccn3)c12
InChIKey: BZNFHPBYRCLAHN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 401.43, ALogP 3.6, HBA 7, HBD 1, PSA 98.83, QED 0.49
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@@H](C)c3ccccc3)c12
InChIKey: JNYUGWPUYNNZOZ-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after 60 mins by fluorescence anisotropic analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.47, ALogP 4.77, HBA 6, HBD 1, PSA 85.94, QED 0.46
Compound (SMILES): CC[C@H](c1ccccc1)n1c(=O)[nH]c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21
InChIKey: SKRNOPQLHIMWNG-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.49, ALogP 5.16, HBA 6, HBD 1, PSA 85.94, QED 0.42
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3[nH]ccc3c2)cc1OC
InChIKey: CSTBUZVIQLLALT-GOSISDBHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 protease assessed as hydrolysis of fluorogenic substrate Abz-Thr-Ile-Nle-Phe(NO2)-Gln-Arg after 10 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.57, ALogP 3.27, HBA 6, HBD 2, PSA 101.09, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3sccc3c2)cc1OC
InChIKey: RQHLDQWTHSIZDT-GOSISDBHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV-1 protease assessed as hydrolysis of fluorogenic substrate Abz-Thr-Ile-Nle-Phe(NO2)-Gln-Arg after 10 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 479.62, ALogP 4.01, HBA 7, HBD 1, PSA 85.3, QED 0.45
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3sccc23)cc1
InChIKey: FCQKXMKELLUTAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VQNRDEXAKNAZTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.86, ALogP 5.63, HBA 5, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2sccc12
InChIKey: VHYFSZXXVNRARV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.41, ALogP 5.12, HBA 5, HBD 2, PSA 66.49, QED 0.47
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cscc23)cc1
InChIKey: HIQSWPMUNKYMHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM ATP by radiometric assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48