lovingscience/chembl-v37-raw-activities huggingface dataset:
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using phosphatidylinositol-4,5-bisphosphate by ATP bioluminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.59, ALogP 6.62, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): CN(C)c1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
InChIKey: SUPBDTZKRDSWGT-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 533.68, ALogP 2.59, HBA 11, HBD 1, PSA 100.6, QED 0.4
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCN(C(C)(C)C(N)=O)CC3)n(C)c2n1
InChIKey: HHEZTSWNWDNXKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 546.68, ALogP 1.48, HBA 11, HBD 1, PSA 123.46, QED 0.37
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 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 518.67, ALogP 3.08, HBA 10, HBD 1, PSA 97.36, QED 0.42
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 PI3Kdelta (unknown origin) assessed as formation of PIP3 by competitive fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.69, ALogP 3.65, HBA 10, HBD 1, PSA 97.36, QED 0.4
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZKSDUCXACMZPEQ-QZTJIDSGSA-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 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 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 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: 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: 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 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 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 = 25 nM (pChEMBL 7.599999904632568)
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: 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 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: 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 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: 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 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: 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 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: 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 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 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 = 549 nM (pChEMBL 6.260000228881836)
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 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 = 1510 nM (pChEMBL 5.820000171661377)
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 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 > 11800 nM (pChEMBL 4.927999973297119)
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 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 > 7430 nM (pChEMBL 5.129000186920166)
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 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 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 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 = 8 nM (pChEMBL 8.100000381469727)
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 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 = 16 nM (pChEMBL 7.800000190734863)
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 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 = 17 nM (pChEMBL 7.769999980926514)
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 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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 3 nM (pChEMBL 8.520000457763672)
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 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 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 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 = 1450 nM (pChEMBL 5.840000152587891)
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 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 = 1220 nM (pChEMBL 5.909999847412109)
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 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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.52, ALogP 2.7, HBA 4, HBD 1, PSA 76.44, QED 0.85
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: Binding affinity to Stat3 (unknown origin) using hSIE as probe preincubated for 30 mins followed by hSIE addition by electrophoretic mobility shift assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 537.63, ALogP 5.39, HBA 6, HBD 2, PSA 121.21, QED 0.35
Compound (SMILES): O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)C1
InChIKey: LWZYGSMEBIYHQE-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 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 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)c2ccc3cc4ccccc4cc3c2)C1
InChIKey: NVUYTSUMYCCEEU-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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 > 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 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 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 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 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 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 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 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 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 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)N2CCc3ccc(F)cc3C2)c1
InChIKey: JYRURBCJYCFKJT-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 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 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 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 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 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 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 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 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 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 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): 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 AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 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 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 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 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 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 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 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 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 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 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 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 335.38, 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 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 335.38, 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 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 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 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 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 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 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 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 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 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 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 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 = 68 nM (pChEMBL 7.170000076293945)
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 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 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 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 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 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 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 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 = 8.9 nM (pChEMBL 8.050000190734863)
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 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 = 11 nM (pChEMBL 7.960000038146973)
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 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 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 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 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 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 = 16 nM (pChEMBL 7.800000190734863)
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 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 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 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 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 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): N#Cc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: GJAJUPMKLWMKNY-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 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 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 = 8.7 nM (pChEMBL 8.0600004196167)
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 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 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 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 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 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 333.37, ALogP 1.84, HBA 4, HBD 2, PSA 94.91, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCN(S(=O)(=O)c1cccc(C(=O)O)c1)C2
InChIKey: QXYNHFCAMSCLRI-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 347.39, ALogP 2.14, HBA 4, HBD 1, PSA 83.91, QED 0.92
Compound (SMILES): CC1(C)CN(c2ccc(S(C)(=O)=O)cc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1
InChIKey: VMWCTYONHSDNMV-NHCUHLMSSA-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 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 486.64, ALogP 2.5, HBA 6, HBD 1, PSA 110.58, QED 0.68
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3
InChIKey: SLKVTBZWWJECHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Activity test of serotonin 5-HT6 receptor antagonists of the general formulas 1, 2 in the setting of competitive binding to serotonin 5-HT6 receptors.
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 374.49, ALogP 2.27, HBA 7, HBD 0, PSA 67.57, QED 0.66