lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1ccccc1)N1CCCCC1
InChIKey: ZKQHDFBKGKZLLB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 305.38, ALogP 3.65, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): COc1ccccc1-n1cnc2cc(C(=O)N3CCCCC3)ccc21
InChIKey: GIBKRKRYWMZCTD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.41, ALogP 3.66, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1
InChIKey: XODGBXPZOXYLFN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Biochemical Assay: A hydroxyprostaglandin dehydrogenase inhibition screening biochemical assay can be performed to assess the synthesized inhibitors provided herein. Provided herein is an exemplary biochemical assay for hPGDH inhibitor screening.The in vitro biochemical assay can be performed in white, 384 plates in total 20 μl reaction volume consisting of 10 nM of 15-PGDH/HPGD (R&D System #5660-DH), 15 μM Prostaglandin E2 (Sigma, Cat #P5640-10MG) and 0.25 mM (3-Nicotinamide adenine dinucleotide sodium salt (Sigma, Cat #N0632-5G) made in reaction buffer (50 mM Tris-HCl, pH 7.5, 0.01% Tween 20) at 10-point dose response curve for test/tool compounds. Briefly, 5 μl (4×) of compounds solution and 5 μl (final concentration, 10 nM) of enzyme solution is added to white 384 well plates and incubated for 10 mins at 37° C. 5 μl (4×) of Prostaglandin E2 and 5 μl (4×) of β-Nicotinamide adenine dinucleotide sodium salt is added to the wells and incubated for 10 mins at room temperature. Fluorescence is recorded at ex/em=340 nm/485 nm. The percentage (%) inhibition of enzyme activity was determined relative to positive control (1% DMSO) and IC50 was calculated using GraphPad prism software (four parameter-variable slope equation).
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 339.83, ALogP 4.31, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIKey: UZECJQREBUGVGC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 3.66, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1)N1CCCCC1
InChIKey: JKFSLVDEDNJILV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay
Measurement: IC50 = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.38, ALogP 4.67, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): CC(C)c1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIKey: VCUBZJKXMJHUJZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 347.46, ALogP 4.78, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1
InChIKey: VXZJWWIGSSGWDS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 361.49, ALogP 4.95, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): Cc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1
InChIKey: UCMSTLGFYRFBGJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 319.41, ALogP 3.96, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1ccc(Cl)cc1)N1CCCCC1
InChIKey: HLXNLMAEIDNYRY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.83, ALogP 4.31, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): COc1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1
InChIKey: FUCWZIFGSAFUAO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) using NAD+/propionaldehyde as substrate after 15 mins by UV-fluorescence assay
Measurement: IC50 = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 335.41, ALogP 3.66, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIKey: YWORHRDEUPSAIG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.38, ALogP 4.67, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)cc1
InChIKey: RPKYXCHZWRQDFG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 361.49, ALogP 4.95, HBA 3, HBD 0, PSA 38.13, QED 0.65
Compound (SMILES): CC(C)(C)n1cnc2cc(C(=O)N3CCCCC3)ccc21
InChIKey: KYFKCBTWOUGFOX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 285.39, ALogP 3.42, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): CCCCn1cnc2cc(C(=O)N3CCCCC3)ccc21
InChIKey: AMMUQQFIFPUQTI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 285.39, ALogP 3.46, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccc(I)cc1
InChIKey: GDIFAQVZLKHAJS-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 37720 nM (pChEMBL 4.420000076293945)
Descriptors: MW 476.28, ALogP 4.4, HBA 4, HBD 1, PSA 67.24, QED 0.3
Compound (SMILES): Nc1ccccc1C(=O)N/N=C1/c2ccccc2-c2nc3ccccc3nc21
InChIKey: SYHPJSGSPXFBLO-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 62340 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.4, ALogP 3.37, HBA 5, HBD 2, PSA 93.26, QED 0.37
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccccc1[N+](=O)[O-]
InChIKey: KMVLGZDVLYYXBN-QQTULTPQSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 23540 nM (pChEMBL 4.630000114440918)
Descriptors: MW 395.38, ALogP 3.7, HBA 6, HBD 1, PSA 110.38, QED 0.37
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccc([N+](=O)[O-])cc1
InChIKey: DMSKVWXWPPTCPD-QQTULTPQSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 29470 nM (pChEMBL 4.53000020980835)
Descriptors: MW 395.38, ALogP 3.7, HBA 6, HBD 1, PSA 110.38, QED 0.37
Compound (SMILES): c1ccc2c(c1)/C(=N/N=C1\c3ccccc3-c3nc4ccccc4nc31)c1nc3ccccc3nc1-2
InChIKey: CWZYIYACFCLFSM-AFVNXXFQSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 460.5, ALogP 5.82, HBA 6, HBD 0, PSA 76.28, QED 0.29
Compound (SMILES): CC[C@@H]1CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
InChIKey: STLBWCPHVBDPBV-AFTNEDFKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.42, ALogP 2.91, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)c(O)cc12
InChIKey: LWRJRTNRTFFGPK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 364.45, ALogP 3.72, HBA 4, HBD 3, PSA 76.56, QED 0.48
Compound (SMILES): O=C(CN1CCC(Cc2ccc(F)cc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: ASCNQLMXSBIVHH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 366.44, ALogP 4.15, HBA 3, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): O=C(CN1CCC(Cc2ccc(F)cc2)CC1)c1c[nH]c2cc(O)ccc12
InChIKey: POYXMRJSOXWZDE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 366.44, ALogP 4.15, HBA 3, HBD 2, PSA 56.33, QED 0.67
Compound (SMILES): O=C(CN1CCC(Cc2ccc(F)cc2)CC1)c1c[nH]c2cc(O)c(O)cc12
InChIKey: LQKMMHFPUJBOLC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.44, ALogP 3.86, HBA 4, HBD 3, PSA 76.56, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccc(F)cc4)CC3)c[nH]c2c1
InChIKey: QXUXOQOTSGNEAP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.54, ALogP 3.82, HBA 4, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): O=C(C(=O)N1CCC(Cc2ccc(F)cc2)CC1)c1c[nH]c2cc(O)ccc12
InChIKey: ZDHDPKMNZUENDO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 380.42, ALogP 3.68, HBA 3, HBD 2, PSA 73.4, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(C(=O)C(=O)N3CCC(Cc4ccc(F)cc4)CC3)c[nH]c2c1
InChIKey: KHVFRSQPDAXOIK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NMDA receptor GluN2B subunit in Wistar rat cerebral cortex
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 3.34, HBA 4, HBD 2, PSA 99.34, QED 0.44
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1cccc(F)c1
InChIKey: GTAOXJYWYFJHJR-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 90920 nM (pChEMBL 4.039999961853027)
Descriptors: MW 368.37, ALogP 3.93, HBA 4, HBD 1, PSA 67.24, QED 0.48
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccc(F)cc1
InChIKey: SJCMEFNWHIAOAX-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 53420 nM (pChEMBL 4.269999980926514)
Descriptors: MW 368.37, ALogP 3.93, HBA 4, HBD 1, PSA 67.24, QED 0.48
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccccc1Br
InChIKey: ZUEVIMPAYOSKRG-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 23120 nM (pChEMBL 4.639999866485596)
Descriptors: MW 429.28, ALogP 4.56, HBA 4, HBD 1, PSA 67.24, QED 0.42
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccc(Br)cc1
InChIKey: WIBURXOLCCODID-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 22670 nM (pChEMBL 4.639999866485596)
Descriptors: MW 429.28, ALogP 4.56, HBA 4, HBD 1, PSA 67.24, QED 0.42
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccccc1Cl
InChIKey: CCMNOAYSFZNWEQ-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 25910 nM (pChEMBL 4.590000152587891)
Descriptors: MW 384.83, ALogP 4.45, HBA 4, HBD 1, PSA 67.24, QED 0.46
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccc(Cl)cc1
InChIKey: BEQOWINNAKQGPZ-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 99850 nM (pChEMBL 4)
Descriptors: MW 384.83, ALogP 4.45, HBA 4, HBD 1, PSA 67.24, QED 0.46
Compound (SMILES): O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1cccc(I)c1
InChIKey: MQTAMUKCMXVOPA-QOMWVZHYSA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins measured after 30 mins
Measurement: IC50 = 77450 nM (pChEMBL 4.110000133514404)
Descriptors: MW 476.28, ALogP 4.4, HBA 4, HBD 1, PSA 67.24, QED 0.3
Compound (SMILES): COc1ccccc1NCn1nc(-c2ccccc2)oc1=S
InChIKey: IEFPUQIUCBHRSM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 87240 nM (pChEMBL 4.059999942779541)
Descriptors: MW 313.38, ALogP 3.95, HBA 6, HBD 1, PSA 52.22, QED 0.72
Compound (SMILES): COc1cccc(NCn2nc(-c3ccccc3)oc2=S)c1
InChIKey: BDWBMPZSRAYLQE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 40640 nM (pChEMBL 4.389999866485596)
Descriptors: MW 313.38, ALogP 3.95, HBA 6, HBD 1, PSA 52.22, QED 0.72
Compound (SMILES): Cc1ccc(NCn2nc(-c3ccccc3)oc2=S)cc1C
InChIKey: XOOFXXRLEAKQMZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 40610 nM (pChEMBL 4.389999866485596)
Descriptors: MW 311.41, ALogP 4.56, HBA 5, HBD 1, PSA 42.99, QED 0.72
Compound (SMILES): COc1cc(-c2nn(CNCCc3ccccc3)c(=S)o2)cc(OC)c1OC
InChIKey: QWCJUGCESJNSDQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 69320 nM (pChEMBL 4.159999847412109)
Descriptors: MW 401.49, ALogP 3.69, HBA 8, HBD 1, PSA 70.68, QED 0.43
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NCn1nc(-c2ccc(C)cc2)oc1=S
InChIKey: BSKQECJLLAAXFE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 372.41, ALogP 4.17, HBA 8, HBD 1, PSA 95.36, QED 0.39
Compound (SMILES): Cc1ccc(NCn2nc(-c3ccc(C)cc3)oc2=S)cc1
InChIKey: YWEYNZADPPOMQK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 54720 nM (pChEMBL 4.260000228881836)
Descriptors: MW 311.41, ALogP 4.56, HBA 5, HBD 1, PSA 42.99, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-AKFLLLBZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-ZSWXWWQZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PFNKANZJYLJYML-OASFREFLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1690.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: PSXCYBIVMHVYCT-RKSJCQKQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1706.93
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C
InChIKey: SRABOMKMQRYXIK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal 6 X His-tagged recombinant human full length Casein Kinase 2 alpha subunit expressed in Sf21 insect cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate preincubated for 20 mins measured after 90 mins by fluorescence-based assay
Measurement: IC50 < 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 447.55, ALogP 2.88, HBA 9, HBD 3, PSA 113.62, QED 0.46
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN
InChIKey: FBMJGDCKBKUMJF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of full length N-terminal 6xHis-tagged recombinant human CK2alpha expressed in fall armyworm Sf21 cells using BODIPY-FL-RRRDDDSDDD-CONH2 as substrate after 90 mins by mobility shift assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 419.49, ALogP 2.27, HBA 9, HBD 4, PSA 136.4, QED 0.44
Compound (SMILES): COC(c1ccc(Br)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: JCHHFNRLYJILLG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 447.37, ALogP 5.8, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): COC(c1ccc(C)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: VLLRUKNMOWGGDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.5, ALogP 5.35, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COC(c1ccc(C(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: QVRHVECXDJEXQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.47, ALogP 6.06, HBA 3, HBD 1, PSA 55.76, QED 0.57
Compound (SMILES): Cc1cc(C2CC2C(OCCC2CCCCC2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: LJNKNSLLALFXBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 548.64, ALogP 8.28, HBA 4, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCOC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: KTDZYEPKUCRGMP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 466.5, ALogP 6.33, HBA 4, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): Cc1cc(C2CC2C(OC(=O)c2ccccc2)c2ccc(OC(F)(F)F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MAQRGNLQYZPEBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 542.55, ALogP 7.15, HBA 5, HBD 1, PSA 82.06, QED 0.29
Compound (SMILES): COC(c1ccccc1OC(F)(F)F)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: BZOJSSCYQKVFDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): COC(c1ccc(OC(F)(F)F)cc1)C1CC1c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1
InChIKey: UCAGRMVIOZVBTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta ligand binding domain expressed in monkey COS7 cells cotransfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 452.47, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.54
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccc(N=[N+]=[N-])c([125I])c2)C[C@@H]2CC[C@H]1N2C
InChIKey: YNKNBBUFOGRTPI-DRMFZREDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [125I]IACoc from sigma 1 receptor in rat liver microsomes
Measurement: Ki = 0.126 nM (pChEMBL 9.899999618530273)
Descriptors: MW 470.27, ALogP 3.41, HBA 6, HBD 0, PSA 104.6, QED 0.22
Compound (SMILES): COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2CCc1ccc(N=[N+]=[N-])c([125I])c1
InChIKey: HMYGCPMJWIKMPQ-DTCODICBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [125I]N-IACoc from sigma 1 receptor (unknown origin)
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 560.39, ALogP 5.03, HBA 6, HBD 0, PSA 104.6, QED 0.16
Compound (SMILES): CCCN(CCCc1ccccc1)CCc1ccc(N=[N+]=[N-])c([125I])c1
InChIKey: RBTMNHBDQMQVSI-OJSTVIJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [125I]N-IAC44 from sigma 1 receptor (unknown origin)
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 448.35, ALogP 6.12, HBA 2, HBD 0, PSA 52, QED 0.19
Compound (SMILES): CC(=O)N(O)C/C=C/P(=O)([O-])O.[Na+]
InChIKey: FIIFZXQMNAISNE-VEELZWTKSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis Dxr
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 195.11, ALogP -0.08, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(C#Cc1ccccc1)Cc1nnn[nH]1
InChIKey: GAGLGFSQMXZPHF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 334.42, ALogP 2.21, HBA 4, HBD 2, PSA 74.69, QED 0.83
Compound (SMILES): OC1C2CC3CC1CC(C2)C3(Cc1nnn[nH]1)c1cccc(-c2ccccc2)c1
InChIKey: XYFHDIHAJVQMDF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 3.77, HBA 4, HBD 2, PSA 74.69, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn(CNc3cccc(C)c3C)c(=S)o2)cc1
InChIKey: HVQCIMTWPZXFSI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 325.44, ALogP 4.87, HBA 5, HBD 1, PSA 42.99, QED 0.7
Compound (SMILES): Cc1ccc(-c2nn(CNc3ccc(C)c(C)c3)c(=S)o2)cc1
InChIKey: AERXARWMJBAQNY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 83190 nM (pChEMBL 4.079999923706055)
Descriptors: MW 325.44, ALogP 4.87, HBA 5, HBD 1, PSA 42.99, QED 0.7
Compound (SMILES): COc1cccc(NCn2nc(-c3ccc(C)cc3)oc2=S)c1
InChIKey: BHCRUYGEDXIRQI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 84400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 327.41, ALogP 4.26, HBA 6, HBD 1, PSA 52.22, QED 0.71
Compound (SMILES): S=c1oc(-c2ccccc2Br)nn1CNc1ccccc1Cl
InChIKey: RLCVZDNHNBLGOW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 21830 nM (pChEMBL 4.659999847412109)
Descriptors: MW 396.7, ALogP 5.36, HBA 5, HBD 1, PSA 42.99, QED 0.6
Compound (SMILES): S=c1oc(-c2ccccc2Br)nn1CNc1ccc(Br)cc1
InChIKey: DCEDGTKRYQOMMI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 441.15, ALogP 5.47, HBA 5, HBD 1, PSA 42.99, QED 0.55
Compound (SMILES): COc1ccccc1NCn1nc(-c2ccccc2Br)oc1=S
InChIKey: UJSXGIGPQSYUSM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 392.28, ALogP 4.71, HBA 6, HBD 1, PSA 52.22, QED 0.64
Compound (SMILES): Cc1ccccc1NCn1nc(-c2ccc(Cl)cc2)oc1=S
InChIKey: PEOFOTBBRAZXLU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 58210 nM (pChEMBL 4.239999771118164)
Descriptors: MW 331.83, ALogP 4.9, HBA 5, HBD 1, PSA 42.99, QED 0.69
Compound (SMILES): S=c1oc(-c2ccc(Cl)cc2)nn1CNc1ccccc1Cl
InChIKey: YIDFHKJYIVADMR-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 46380 nM (pChEMBL 4.329999923706055)
Descriptors: MW 352.25, ALogP 5.25, HBA 5, HBD 1, PSA 42.99, QED 0.65
Compound (SMILES): COc1ccccc1NCn1nc(-c2ccc(Cl)cc2)oc1=S
InChIKey: CHYKSKORIBNFRX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase using thymidine 5' mono phosphate as substrate after 10 mins by spectrophotometric analysis
Measurement: IC50 = 88730 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.83, ALogP 4.6, HBA 6, HBD 1, PSA 52.22, QED 0.68
Compound (SMILES): CN1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: VVDSJFNYHUEJCA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.84, ALogP 1.83, HBA 3, HBD 0, PSA 30.03, QED 0.79
Compound (SMILES): O=C(N1CCN(CCO)CC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YBSSIIDCBTWEPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.87, ALogP 1.19, HBA 4, HBD 1, PSA 50.26, QED 0.89
Compound (SMILES): O=C(O)C1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: OEWCZAAEUWWZGK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 351.83, ALogP 2.38, HBA 3, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): O=C(CO)N1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: CSACMNDNRCQWNM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 366.85, ALogP 0.72, HBA 4, HBD 1, PSA 67.33, QED 0.84
Compound (SMILES): O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1
InChIKey: KYIPVVYLFPHRLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.87, ALogP 3.64, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=S(=O)(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KKMDKVKAXQLVIU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.85, ALogP 1.04, HBA 4, HBD 0, PSA 53.09, QED 0.82
Compound (SMILES): S=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JSHQFBFAXPIUCG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.87, ALogP 2.08, HBA 3, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCCN(c2ccccc2)CC1
InChIKey: KPHFDBTVCQWVMK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 289.38, ALogP 1.65, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CC2CC1CN2c1ccc(Cl)cc1
InChIKey: XJKIQOQEOXVDDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.81, ALogP 2.06, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: UBWUJHNRIQBUES-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 1.22, HBA 4, HBD 1, PSA 65.12, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: ALDBGIRJJDWINH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.46, ALogP 0.63, HBA 5, HBD 1, PSA 82.19, QED 0.85
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: ZVSJDUNUGMVNIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 344.24, ALogP 2.57, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: CGWKFJWLQGMJGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.82, ALogP 2.22, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2CO)CC1
InChIKey: XRUDJHJTZXXMQB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.82, ALogP 1.41, HBA 4, HBD 1, PSA 56.25, QED 0.88
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)nc2)CC1
InChIKey: LZILQUNTXWVUIA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.79, ALogP 1.31, HBA 4, HBD 0, PSA 48.91, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cn2)CC1
InChIKey: GSDQFDQHPRPTMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.24, ALogP 1.42, HBA 4, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): O=C(N1CCOCC1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KCONUSOZXPPQQG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.82, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(C(=O)N2CCOCC2)CC1
InChIKey: DNTQFSARMMKYRS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.81, ALogP 1.55, HBA 3, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): O=C(C1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: VLBXMVABELUTPQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.81, ALogP 2.42, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XWPYTWMOTVYDLK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.84, ALogP 3.57, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FPIDEIVDMUBZSS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.8, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(c1ccncc1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BHQOGSRDNUKVMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.78, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C(N1CCSCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OXCXCDMSPPIXFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.87, ALogP 2.63, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CC[S+]([O-])CC1
InChIKey: FAQIVVNKYOZKQL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.86, ALogP 1.65, HBA 3, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCS(=O)(=O)CC1
InChIKey: DUXPMWMHGSZRJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.86, ALogP 1.31, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2cnc3ccccc3c2)CC1
InChIKey: QKSWJXIYGJXJSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 1.81, HBA 4, HBD 0, PSA 48.91, QED 0.8
Compound (SMILES): C#Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: OFWSHLLNOKGGBN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.24, HBA 3, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PYFBQIWKFQUSNB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 343.35, ALogP 2.28, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: KDSIRFZJOTZBPT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 309.8, ALogP 1.91, HBA 3, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(Br)cc2)CC1
InChIKey: ZWNJUVJNMFWDPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.25, ALogP 2.02, HBA 3, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2ccc(I)cc2)CC1
InChIKey: ITUWDETWNLXHDB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.25, ALogP 1.87, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: CHHUXYZNFXZAOQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.39, ALogP 1.05, HBA 5, HBD 0, PSA 62.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: FUAFJGMMGNKEKZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.36, ALogP 0.96, HBA 4, HBD 1, PSA 73.32, QED 0.88
Compound (SMILES): NC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: LNRMWMMUMJUNMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.38, ALogP 0.36, HBA 4, HBD 1, PSA 79.11, QED 0.85
Compound (SMILES): CNC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1
InChIKey: HIBJAKDQGKJWFS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 0.62, HBA 4, HBD 1, PSA 65.12, QED 0.86