lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccncc3)cc21
InChIKey: QZMZREOJMMPRPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by ATP bioluminescence assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 460.56, ALogP 7.24, HBA 4, HBD 0, PSA 41.91, QED 0.28
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ccc(-c3ccnc(N)n3)cc21
InChIKey: KGXLVFJRLHEYIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by ATP bioluminescence assay
Measurement: Ki = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 476.56, ALogP 6.21, HBA 6, HBD 1, PSA 80.82, QED 0.33
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIKey: SDIGQYAPYHZBDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by ATP bioluminescence assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 469.56, ALogP 5.41, HBA 6, HBD 0, PSA 54.38, QED 0.4
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
InChIKey: IHXYNQCIZAQJGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by ATP bioluminescence assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 477.55, ALogP 5.61, HBA 7, HBD 1, PSA 93.71, QED 0.36
Compound (SMILES): Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
InChIKey: JZYCUVQYCHLFBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.6, ALogP 5.18, HBA 7, HBD 0, PSA 63.61, QED 0.38
Compound (SMILES): Cc1nc2ccccc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: DUESCAIUUFXQAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.53, ALogP 5.12, HBA 4, HBD 0, PSA 28.6, QED 0.61
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(N2CC(C)(C)c3ccc(N4CCOCC4)cc32)c1C
InChIKey: ZZMRFZSHBPPAOP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.97, ALogP 5.77, HBA 4, HBD 0, PSA 28.6, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: ACWBFWBJDDHSBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 449.6, ALogP 6.48, HBA 4, HBD 0, PSA 28.6, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2F)nc2ccccc2c1N1CC(C)(C)c2ccc(N3CCOCC3)cc21
InChIKey: RJSOFWOUKFPVLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay : A PI3K Alphascreen assay (PerkinElmer, Waltham, Mass.) was used to measure the activity of a panel of four phosphoinositide 3-kinases: PI3Kα, PI3Kβ, PI3Kγ, and PI3Kδ. Enzyme reaction buffer was prepared using sterile water (Baxter, Deerfield, Ill.) and 50 mM Tris HCl pH 7, 14 mM MgCl2, 2 mM sodium cholate, and 100 mM NaCl. 2 mM DTT was added fresh the day of the experiment. The Alphascreen buffer was made using sterile water and 10 mM Tris HCl pH 7.5, 150 mM NaCl, 0.10% Tween 20, and 30 mM EDTA. 1 mM DTT was added fresh the day of the experiment. Compound source plates used for this assay were 384-well Greiner clear polypropylene plates containing test compounds at 5 mM and diluted 1:2 over 22 concentrations. Columns 23 and 24 contained only DMSO as these wells comprised the positive and negative controls, respectively. Source plates were replicated by transferring 0.5 uL per well into 384-well Optiplates (PerkinElmer, Waltham, Mass.).
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.59, ALogP 6.62, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: BHXSZKLTWORWNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.67, ALogP 3.08, HBA 10, HBD 1, PSA 97.36, QED 0.42
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZKSDUCXACMZPEQ-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.44, ALogP 1.92, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIKey: SPWKCUOJASZCNG-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 384.48, ALogP 1.79, HBA 5, HBD 1, PSA 85.67, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1OC
InChIKey: BPVVNBZGAODJNC-QZTJIDSGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.51, ALogP 1.8, HBA 6, HBD 1, PSA 94.9, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIKey: VNQPOUUFPRFJLK-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.55, ALogP 1.18, HBA 6, HBD 1, PSA 110.58, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1
InChIKey: COZCJUWJQAPZFH-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.49, ALogP 2.31, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIKey: UHYCUITVTUDBPM-WOJBJXKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.52, ALogP 2.32, HBA 5, HBD 1, PSA 85.67, QED 0.81
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OC
InChIKey: JZBYJYKJCCEKMS-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.54, ALogP 2.33, HBA 6, HBD 1, PSA 94.9, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIKey: CZGQDPKKKZRZQK-WOJBJXKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.58, ALogP 1.72, HBA 6, HBD 1, PSA 110.58, QED 0.72
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: IGWMYMDMZAKLGO-DUXKGJEZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.61, ALogP 2.11, HBA 6, HBD 1, PSA 110.58, QED 0.7
Compound (SMILES): C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: IGWMYMDMZAKLGO-IOMROCGXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 472.61, ALogP 2.11, HBA 6, HBD 1, PSA 110.58, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)C[C@H](C)N1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: CUJKXZFQTNTDPN-GMQQQROESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.64, ALogP 2.49, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): CC1CN(c2ccc(S(C)(=O)=O)cc2)C(C)CN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: YZEYEUVSWOLEPP-ODMAOCJESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.64, ALogP 2.49, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): Cc1nn(C)c2ccc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)cc12
InChIKey: KFZXSMATDSSFDD-DUXKGJEZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 2.9, HBA 6, HBD 1, PSA 94.26, QED 0.75
Compound (SMILES): Cc1nn(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIKey: DKJNJGMFODPLQX-ZPMCFJSWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 2.9, HBA 6, HBD 1, PSA 94.26, QED 0.75
Compound (SMILES): Cc1noc2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIKey: MVLVSSYWLGSAFE-MAODMQOUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.56, ALogP 3.15, HBA 6, HBD 1, PSA 102.47, QED 0.77
Compound (SMILES): Cc1nnc(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12
InChIKey: SQBHNGLRWQXEGU-NLSFWIRASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.61, ALogP 3.26, HBA 6, HBD 1, PSA 102.22, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)nc1OC
InChIKey: RZRSGESNYRZLJD-KZNAEPCWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 2.11, HBA 7, HBD 1, PSA 107.79, QED 0.7
Compound (SMILES): COc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1
InChIKey: XJSVWCQEXZGLLO-SXSPYAJSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.61, ALogP 3.59, HBA 5, HBD 1, PSA 85.67, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2ccc3c(c2)OCO3)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: WWNQYNHRFUFYFD-BHIYHBOVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 2.43, HBA 6, HBD 1, PSA 94.9, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC
InChIKey: ZUHYPWOELKBVCM-MISYRCLQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.57, ALogP 2.72, HBA 6, HBD 1, PSA 94.9, QED 0.71
Compound (SMILES): C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIKey: XCKRDANFKQJNSM-BHIYHBOVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.48, ALogP 2.17, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: OQJQSVZAPSMNLA-MISYRCLQSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.52, ALogP 2.7, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)C1
InChIKey: LWZYGSMEBIYHQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.87, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2cccc(-c3ccccc3Cl)c2)C1
InChIKey: SBFWCFHPBVYIJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.87, ALogP 3.49, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc3cc4ccccc4cc3c2)C1
InChIKey: NVUYTSUMYCCEEU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.44, ALogP 3.48, HBA 3, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccccc4)c3)cc2)C1
InChIKey: KETPPLLAPQURIV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.52, ALogP 4.51, HBA 3, HBD 1, PSA 74.68, QED 0.66
Compound (SMILES): O=C(O)C(=O)Nc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: WXTOAQMIJQFVOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.39, ALogP 1.46, HBA 4, HBD 2, PSA 103.78, QED 0.81
Compound (SMILES): O=S(=O)(c1cccc(-c2nn[nH]n2)c1)N1CCc2ccccc2C1
InChIKey: OAHSGVQFSYIBJH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.4, ALogP 1.61, HBA 5, HBD 1, PSA 91.84, QED 0.78
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: HCXLUVGWFSBYGH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 1.53, HBA 3, HBD 1, PSA 80.47, QED 0.93
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCOCC1
InChIKey: SAEDSVXDOJRWQN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.47, ALogP 1.91, HBA 4, HBD 0, PSA 66.92, QED 0.81
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCSCC1
InChIKey: AYBGIGGYSMCTKR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.54, ALogP 2.62, HBA 4, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BLBOXLJWZSVTKK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.51, ALogP 1.73, HBA 4, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: PBBCJGRZQLBCCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.41, ALogP 1.79, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: UKXCJUUDEWXLRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 2.14, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CC2(COC2)C1
InChIKey: IEDIEOFBWTXBBC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 1.91, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): O=C(NCCc1ccncc1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: SHNFSQVBYMQAPJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.52, ALogP 2.8, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: QTXMWXSORYCFRR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.45, ALogP 2.56, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): O=C(O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KTQWWYGLWQVHDM-AWEZNQCLSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 319.38, ALogP 2.33, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KTQWWYGLWQVHDM-CQSZACIVSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.38, ALogP 2.33, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: PSGCTJNLVUTDIM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.36, ALogP 1.94, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1ccn(S(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: FPDIRYSVRRMUAV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.31, ALogP 1.97, HBA 5, HBD 1, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(-c4nn[nH]n4)cc3C2)c1
InChIKey: PMSHYANKBLXDSH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.41, ALogP 1.31, HBA 6, HBD 2, PSA 129.14, QED 0.69
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc3C2)c1
InChIKey: VXGHADCNFOVNGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc3C2)c1
InChIKey: JYRURBCJYCFKJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.36, ALogP 2.27, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)c1
InChIKey: HXGFQMHALOPCDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(Br)cc3C2)c1
InChIKey: PUPFYPLSLWKGNP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(I)cc3C2)c1
InChIKey: XTWKXCBGPGMXJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: ZCKJLTOWUDOHDJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.38, ALogP 2, HBA 4, HBD 1, PSA 98.47, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: WJBDINKBVXNGQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)c1
InChIKey: OTFBILORZXOOKD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C3 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccc(C(=O)O)c1)CC2
InChIKey: SVZVMJLYVBNRKX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.42, ALogP 2.15, HBA 5, HBD 1, PSA 93.14, QED 0.86
Compound (SMILES): O=C(O)c1cncc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: HSAPYTJKJWNNEI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 1.53, HBA 4, HBD 1, PSA 87.57, QED 0.93
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccccc2F)c1
InChIKey: SRPRQWZSYQCUJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.35, ALogP 2.04, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Cl)c2)c1
InChIKey: PLXFUYNMQRTZGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.8, ALogP 2.56, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2ccc(Cl)cc2)c1
InChIKey: GBNDJLDKNNEDQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.8, ALogP 2.56, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): COc1cccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: LWAKDGJIPHDSSN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.38, ALogP 1.91, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): COc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIKey: MGQWOBOTHZAJFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.38, ALogP 1.91, HBA 4, HBD 2, PSA 92.7, QED 0.81
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)NCCc2cccc(Oc3ccccc3)c2)c1
InChIKey: KZOAULYPEKBDBF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.45, ALogP 3.7, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1cccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: NXBYGTGYLDWXGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.38, ALogP 2.21, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): Cc1ccc(CCNS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIKey: KLTJANHLSXYJDD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.38, ALogP 2.21, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: QWYQADXOPOXONA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.37, ALogP 2.53, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: ZDSZVSCWEYMPFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: GVJMLPMDLUIKOZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.22, ALogP 3.34, HBA 4, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): CC1c2ccccc2CCN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: CKYDHLILOOYRDF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.39, ALogP 2.69, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: YCPLKHBZPBTFQE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.39, ALogP 2.52, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): Nc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: HYDXTZXGTGSLPV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.38, ALogP 1.71, HBA 4, HBD 2, PSA 100.7, QED 0.83
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(cccc3[N+](=O)[O-])C2)c1
InChIKey: IOTOOJICGWWGKH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Cl)cccc3C2)c1
InChIKey: IKXGOFABXDUNCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(Br)cccc3C2)c1
InChIKey: GHUHBNQRTOWWLV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(I)cccc3C2)c1
InChIKey: OEKBWMJPWMLWLJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIKey: RXLZVQRNJUENPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.37, ALogP 1.84, HBA 4, HBD 2, PSA 94.91, QED 0.89
Compound (SMILES): COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: ORSYJEKDECAYQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: XGMKWMWAALBPET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.39, ALogP 2.44, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc([N+](=O)[O-])ccc3C2)c1
InChIKey: NTTNACNLPVGXMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.36, ALogP 2.04, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): N#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: GJAJUPMKLWMKNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.38, ALogP 2, HBA 4, HBD 1, PSA 98.47, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Cl)ccc3C2)c1
InChIKey: JCJYYFVNWSPXEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.81, ALogP 2.79, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(Br)ccc3C2)c1
InChIKey: VLSLBKYXQMFSIT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.26, ALogP 2.89, HBA 3, HBD 1, PSA 74.68, QED 0.87
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(I)ccc3C2)c1
InChIKey: VVGCNTZPXJTVSF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C2 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2CCc3cc(O)ccc3C2)c1
InChIKey: FNXKARXXKSABIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-aza-benzo[de]anthracen-10-one as substrate after 1 hr by fluorimetric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.37, ALogP 1.84, HBA 4, HBD 2, PSA 94.91, QED 0.89