lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCC(C(C)(C)O)CC3)nc2n1
InChIKey: XVGNNJYNGSLHSX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.69, ALogP 3.81, HBA 10, HBD 1, PSA 92.43, QED 0.41
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)sc2n1
InChIKey: OUURPGAFNJVIFM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.69, ALogP 3.81, HBA 10, HBD 1, PSA 92.43, QED 0.41
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2ccc(N3CCC(C(C)(C)O)CC3)nc2n1
InChIKey: ZBDJGVDNGDGYSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.64, ALogP 3.75, HBA 9, HBD 1, PSA 92.43, QED 0.44
Compound (SMILES): Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CCCO4)nc4ccccc43)nc21
InChIKey: FJJMPVCDEUSYIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta assessed as inhibition of PIP3 production for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.7, ALogP 3.37, HBA 11, HBD 1, PSA 106.59, QED 0.38
Compound (SMILES): COC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: CESJTIZZYAOPKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.69, ALogP 3.23, HBA 11, HBD 1, PSA 106.59, QED 0.37
Compound (SMILES): Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21
InChIKey: KPIFHLRJYDTTRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 530.68, ALogP 3.4, HBA 10, HBD 1, PSA 97.36, QED 0.41
Compound (SMILES): CC(O)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: XHOFLVLOLDJGSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.67, ALogP 2.58, HBA 11, HBD 2, PSA 117.59, QED 0.38
Compound (SMILES): CC(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: PLYQHZOHGCYECW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta in Ri-1 cells assessed as inhibition AKt phosphorylation incubated for 30 mins by sandwich immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 532.69, ALogP 3.65, HBA 10, HBD 1, PSA 97.36, QED 0.4
Compound (SMILES): Fc1ccc(Nc2ccc(F)c3ccccc23)cc1
InChIKey: OHBUXXYCMFNBOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.27, ALogP 4.86, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): O=C(O)c1ccc(Nc2ccc(O)c3ccccc23)cc1
InChIKey: VFTOUQCEUQBIES-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.3, ALogP 3.99, HBA 3, HBD 3, PSA 69.56, QED 0.63
Compound (SMILES): O=C(O)c1cc(Nc2ccc(O)c3ccccc23)ccc1O
InChIKey: YCUAHTUMSMBKOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to His6-tagged recombinant HIV1 Integrase assessed as inhibition of protein interaction with 3xFLAG-tagged LEDGF/p75 preincubated for 30 mins followed by 3xFLAG-tagged LEDGF/p75 addition measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 19120 nM (pChEMBL 4.71999979019165)
Descriptors: MW 295.29, ALogP 3.69, HBA 4, HBD 4, PSA 89.79, QED 0.55
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZKSDUCXACMZPEQ-QZTJIDSGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 372.44, ALogP 1.92, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIKey: QONCHQJAALKJOG-RTBURBONSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.48, ALogP 2.09, HBA 4, HBD 1, PSA 76.44, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIKey: SPWKCUOJASZCNG-RTBURBONSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.48, ALogP 1.79, HBA 5, HBD 1, PSA 85.67, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)c1
InChIKey: CUYXSYPJAAXOLP-RTBURBONSA-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 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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.51, ALogP 1.8, HBA 6, HBD 1, PSA 94.9, QED 0.71
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIKey: JVNRROFQJZEMSB-RTBURBONSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 379.46, ALogP 1.65, HBA 5, HBD 1, PSA 100.23, QED 0.8
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
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 B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: 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 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: 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 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: 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 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: 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
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: 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 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: 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 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: 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 394.52, ALogP 2.7, HBA 4, HBD 1, PSA 76.44, QED 0.85
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)SC1=S
InChIKey: JCOCDHYTHMMUHD-ZROIWOOFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-mediated STAT3 phosphorylation in human HepG2 cells preincubated for 1 hr prior to IL6 challenge measured after 30 mins by immunoblot analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 359.43, ALogP 3.87, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CCN1C(=O)C(=Cc2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C(=O)N(CC)C1=S
InChIKey: LPDPLCVRYMDGAB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-mediated STAT3 phosphorylation in human HepG2 cells preincubated for 1 hr prior to IL6 challenge measured after 30 mins by immunoblot analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 432.89, ALogP 3.68, HBA 5, HBD 1, PSA 91.06, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)OCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: BKDNKNWZOBYQME-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosine interaction after 15 mins by fluorescence polarization assay
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 537.63, ALogP 5.39, HBA 6, HBD 2, PSA 121.21, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: JEAOHUCEWQKGOA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosine interaction after 15 mins by fluorescence polarization assay
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 652.77, ALogP 5.51, HBA 7, HBD 2, PSA 142.25, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)c1nc(-c2ccccc2)oc1Cc1ccc(OP(=O)(O)O)cc1
InChIKey: MFIJMJQCUUNJCN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 532.53, ALogP 6.7, HBA 5, HBD 3, PSA 121.89, QED 0.22
Compound (SMILES): COc1cccc(NC(=O)c2nc(-c3ccccc3)oc2Cc2ccc(OP(=O)(O)O)cc2)c1
InChIKey: RRIOMAOSTMKVDN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.41, ALogP 4.66, HBA 6, HBD 3, PSA 131.12, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)c2nc(-c3ccccc3)sc2Cc2ccc(OP(=O)(O)O)cc2)c1
InChIKey: OTHBPHKCEOODOA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.48, ALogP 5.13, HBA 6, HBD 3, PSA 117.98, QED 0.29
Compound (SMILES): CCCCCCNC(=O)c1nc(-c2cccc3ccccc23)oc1Cc1ccc(OP(=O)(O)O)cc1
InChIKey: NUEVMWXZKGBDPT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 dimerization in v-Src transformed mouse NIH/3T3 cells overexpressing human EGFR assessed as suppression of STAT3-DNA interaction in nucleus after 30 mins by EMSA
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 508.51, ALogP 5.87, HBA 5, HBD 3, PSA 121.89, QED 0.17
Compound (SMILES): Cc1n[nH]c(C(N)=O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: SWMKQDFCXJVNEO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.34, ALogP 3.21, HBA 2, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc(-c2ccc(F)cc2)cc1
InChIKey: YQTHWADQHPPUSO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2cccc(F)c2)c1
InChIKey: IIPZVPXHUFWPFQ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccccc2F)c1
InChIKey: NJSJHHCGXSCNIM-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 310.33, ALogP 3.81, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIKey: HMVKBYHYEUQOGK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.33, ALogP 4.69, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GYFYONHESWNJDE-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.33, ALogP 4.69, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1
InChIKey: AISPHNQYOHIERK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.33, ALogP 4.57, HBA 3, HBD 2, PSA 75.21, QED 0.68
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ZESPHCQLWTVFOP-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.33, ALogP 4.57, HBA 3, HBD 2, PSA 75.21, QED 0.68
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(C#N)cc2)c1
InChIKey: NDLJYTPNOKOONM-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 317.35, ALogP 3.55, HBA 3, HBD 2, PSA 89.77, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(C(N)=O)cc2)c1
InChIKey: AYFOHGQYRAAKBZ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.36, ALogP 2.77, HBA 3, HBD 3, PSA 109.07, QED 0.67
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: LJVIRBDURLRUGD-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.35, ALogP 3.37, HBA 3, HBD 3, PSA 103.28, QED 0.66
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(CC(=O)O)cc2)c1
InChIKey: WERFAFVTBBGPRF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.37, ALogP 3.3, HBA 3, HBD 3, PSA 103.28, QED 0.63
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2cccnc2)c1
InChIKey: RQVJLUTUYMSFKF-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.33, ALogP 3.07, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccncc2)c1
InChIKey: OKLLFGJYTCFXIM-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.33, ALogP 3.07, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc(Oc2ccccc2)cc1
InChIKey: ZPWVIARENMOFMX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.34, ALogP 3.8, HBA 3, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc(Oc2ccccc2)c1
InChIKey: FVRSDASANVSRNO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.34, ALogP 3.8, HBA 3, HBD 2, PSA 75.21, QED 0.75
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1cccc2ccccc12
InChIKey: QLTPAMSWNJHSSB-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.3, ALogP 3.16, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc2ccccc2c1
InChIKey: SKKKIZZWBZXBKL-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.3, ALogP 3.16, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc2ccccc2n1
InChIKey: DSGAXEDAADRTLY-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 267.29, ALogP 2.56, HBA 3, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): CCc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: LYYXUGVOOURUJJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.36, ALogP 4.07, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC(C)c1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: HBPMBMOLSLNPEH-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.38, ALogP 4.63, HBA 2, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CCOc1n[nH]c(C(=O)O)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: PKOFXIKLSFCZSU-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.35, ALogP 3.9, HBA 3, HBD 2, PSA 75.21, QED 0.71
Compound (SMILES): O=C(O)c1[nH]nc(-c2ccccc2)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: NDBCGPVHYFANDW-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.4, ALogP 5.17, HBA 2, HBD 2, PSA 65.98, QED 0.51
Compound (SMILES): O=C(O)c1[nH]nc(Cc2ccccc2)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: DWHXTVSHVYLNKE-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.43, ALogP 5.1, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): O=C(O)c1[nH]nc(CCc2ccccc2)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIKey: PPGFJRINCMDGKZ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.45, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1-c1cccc(-c2ccc(F)cc2)c1
InChIKey: TYOFAJLQIPLUCJ-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYQ3
Assay: Inhibition of human Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 296.3, ALogP 3.89, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): Cc1n[nH]c(C(=O)O)c1Cc1ccc(F)cc1
InChIKey: SMYLJADTZHRKPL-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Inhibition of rat Hao2-mediated oxidation of 2-hydroxyoctanoic acid assessed as proportionate release of H2O2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 234.23, ALogP 2.15, HBA 2, HBD 2, PSA 65.98, 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 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 = 11000 nM (pChEMBL 4.960000038146973)
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 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 = 740 nM (pChEMBL 6.130000114440918)
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)c2ccccc2-c2ccccc2Cl)C1
InChIKey: CJJBKJQFJWSFBM-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 > 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 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 = 390 nM (pChEMBL 6.409999847412109)
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 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 = 24400 nM (pChEMBL 4.610000133514404)
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 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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.39, ALogP 1.46, HBA 4, HBD 2, PSA 103.78, QED 0.81
Compound (SMILES): NS(=O)(=O)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: ARCRYVWVZUOTHV-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.46, ALogP 0.37, HBA 5, HBD 2, PSA 126.64, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(-c2nn[nH]n2)c1)N1CCc2ccccc2C1
InChIKey: OAHSGVQFSYIBJH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
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 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 = 170 nM (pChEMBL 6.769999980926514)
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 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 = 78 nM (pChEMBL 7.110000133514404)
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 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 = 450 nM (pChEMBL 6.349999904632568)
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 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 = 900 nM (pChEMBL 6.050000190734863)
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 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 = 50 nM (pChEMBL 7.300000190734863)
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 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 = 53 nM (pChEMBL 7.28000020980835)
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 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 = 350 nM (pChEMBL 6.460000038146973)
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 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 = 58 nM (pChEMBL 7.239999771118164)
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 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 = 42 nM (pChEMBL 7.380000114440918)
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 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 = 400 nM (pChEMBL 6.400000095367432)
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 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 = 32 nM (pChEMBL 7.5)
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 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 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.36, ALogP 1.94, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): O=C(O)C1CN(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: AKPVWOWYMCIIET-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.33, ALogP 1.54, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): O=C(O)c1ccn(S(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: FPDIRYSVRRMUAV-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.31, ALogP 1.97, HBA 5, HBD 1, PSA 89.26, QED 0.8
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1
InChIKey: WCKFYMJNMQXPSP-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 > 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)c1cccc(S(=O)(=O)N2CCc3ccc(-c4nn[nH]n4)cc3C2)c1
InChIKey: PMSHYANKBLXDSH-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 = 9810 nM (pChEMBL 5.010000228881836)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 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 = 20 nM (pChEMBL 7.699999809265137)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.26, ALogP 2.74, HBA 3, HBD 1, PSA 74.68, QED 0.74