lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(Br)c(-c2cc3cc(C)ccc3oc2=O)c1
InChIKey: SDQNCIIRQFGVMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 54030 nM (pChEMBL 4.269999980926514)
Descriptors: MW 375.22, ALogP 4.55, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): COc1cc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc(OC)c1
InChIKey: WNKZWZLBYZKRLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as production of 3,4,5-inositoltriphosphate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.48, ALogP 4.22, HBA 7, HBD 1, PSA 90.41, QED 0.5
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: DCLBWFUWIDTGMH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as production of 3,4,5-inositoltriphosphate after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.43, ALogP 3.91, HBA 6, HBD 2, PSA 92.18, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(O)c2)cc1
InChIKey: IYALRTLNVRINDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as production of 3,4,5-inositoltriphosphate after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.45, ALogP 4.22, HBA 6, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(C)=O
InChIKey: WKFLKRSAAYPXCE-MJVIPROJSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.53, ALogP -0.65, HBA 5, HBD 5, PSA 128.43, QED 0.23
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(C)=O
InChIKey: AXIOIQWSVXYGPX-MJVIPROJSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.52, ALogP -0.22, HBA 6, HBD 4, PSA 125.63, QED 0.21
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O
InChIKey: HCTPADBPJJMWAO-QXEWZRGKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 346.45, ALogP -0.49, HBA 5, HBD 5, PSA 133.55, QED 0.27
Compound (SMILES): CC(=S)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIKey: HHAZVZXATUWVEK-CBAPKCEASA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant GST-tagged SIRT2 at 200 uM after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.37, ALogP 0.01, HBA 4, HBD 4, PSA 104.45, QED 0.37
Compound (SMILES): COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(C)=O
InChIKey: WCYRWNHAZIAZDW-CABZTGNLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 331.44, ALogP 0.28, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)O
InChIKey: ATYSAEXKVPIQEL-CQDKDKBSSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.53, ALogP 0.18, HBA 5, HBD 4, PSA 127.84, QED 0.3
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: RDCKPMBIWWEQQP-OBJOEFQTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 446.57, ALogP 1.08, HBA 6, HBD 5, PSA 145.86, QED 0.23
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: XXQRKAPQWIPMNH-XKQJLSEDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 422.55, ALogP 0.74, HBA 5, HBD 5, PSA 133.55, QED 0.25
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: VHBLCYMZNXVLPL-BBRMVZONSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.51, ALogP 1.98, HBA 5, HBD 4, PSA 116.76, QED 0.33
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: SXYSLNZITPFUFE-YOEHRIQHSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 407.54, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1F)C(=O)N[C@@H](C)C(=O)O
InChIKey: HSJYQWLBKIYIPD-GUYCJALGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.53, ALogP 1.94, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)CCc1ccccc1O)C(=O)N[C@@H](C)C(=O)O
InChIKey: QURWWXMBMWSNKJ-BBRMVZONSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.54, ALogP 1.51, HBA 5, HBD 5, PSA 127.76, QED 0.25
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C)C(=O)O
InChIKey: FZMDLZXFMAZDKF-UAGQMJEPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 486.64, ALogP 1.81, HBA 6, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1
InChIKey: LIZZVTJRJSVNQU-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.59, ALogP 3.84, HBA 4, HBD 3, PSA 79.46, QED 0.4
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1F
InChIKey: MORYQVVXRMYAPE-FQEVSTJZSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.53, ALogP 4.17, HBA 4, HBD 3, PSA 79.46, QED 0.39
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1O
InChIKey: AAZYBSGHHZRUEU-IBGZPJMESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 429.54, ALogP 3.73, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1
InChIKey: FEIVQJFUPOCZQU-NRFANRHFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.58, ALogP 3.39, HBA 5, HBD 3, PSA 96.53, QED 0.26
Compound (SMILES): CCC(C)O[C@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DKZCVXXTAXUVCL-OWVMPFOQSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OCC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CKSRGYVELZYFSD-MYZDDSFLSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 641.72, ALogP -1.36, HBA 10, HBD 6, PSA 229.77, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](OC2CCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: HXMVHUWHZRCCBE-AFIJWPDYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 653.73, ALogP -1.07, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](Oc2ncccn2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: KATUELUJWVLCGP-VUACEQFZSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 663.69, ALogP -2.16, HBA 12, HBD 6, PSA 255.55, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](CC(C)(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NUKXBEZPHGEALY-OEIUQNLFSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 639.75, ALogP -0.35, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](c2ccccc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: XUOCLTMBEMBDPW-RTBQYLKVSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 645.71, ALogP -0.62, HBA 9, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](c2ccc(C)cc2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: HNEHYSOLMVADTO-JUVLKVNISA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 659.74, ALogP -0.31, HBA 9, HBD 6, PSA 220.54, QED 0.15
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CC[C@H](C2CCCCC2)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: OYYYNXSICXUDAI-RTBQYLKVSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 651.76, ALogP -0.21, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: KMNYXLBVVHSUPC-FYZKDYHJSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 617.66, ALogP -0.92, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: SJKUPJSYABBYEV-VCEFXLGMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 583.64, ALogP -1.62, HBA 9, HBD 6, PSA 220.54, QED 0.14
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H](OC(C)C)[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: NVQVHKOTIQUHQE-MYZDDSFLSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 52800 nM (pChEMBL 4.28000020980835)
Descriptors: MW 641.72, ALogP -1.22, HBA 10, HBD 6, PSA 229.77, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CALHLXBTFCJYKI-UKQFZSMWSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 631.68, ALogP -0.88, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(C)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: GOMBZIDDONJWML-QYKDOZOMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(O)c3)cc2c1
InChIKey: MJIWUHDRGWURJW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 35040 nM (pChEMBL 4.460000038146973)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3O)cc2c1
InChIKey: VYUCQCYEELXDIN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 21580 nM (pChEMBL 4.670000076293945)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): CC(=O)COc1cccc(-c2cc3cc(C)ccc3oc2=O)c1
InChIKey: QHOSISOIBUGKLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect BT1-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine up to 15 mins by amplex red-based fluorometric assay
Measurement: IC50 = 180.04 nM (pChEMBL 6.75)
Descriptors: MW 308.33, ALogP 3.74, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): NC(Cc1cc(Cl)ccc1CCC(=O)O)C(=O)O
InChIKey: WQODZVFQXVNTSC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 271.7, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.72
Compound (SMILES): NC(Cc1cc(Cl)c([N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: DRCLPFURMHGQPC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from recombinant rat GluA1 flop isoform receptor expressed in Sf9 insect cell membrane
Measurement: Ki = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 316.7, ALogP 1.22, HBA 5, HBD 3, PSA 143.76, QED 0.51
Compound (SMILES): Nc1cc(CCC(=O)O)c(CC(N)C(=O)O)cc1Cl
InChIKey: YNUDJQISHJDEAI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-(2S,4R)-4-methylglutamic acid from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 286.72, ALogP 0.89, HBA 4, HBD 4, PSA 126.64, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: OJEQNJLITXNTHT-ZDUSSCGKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 433.6, ALogP 2.35, HBA 7, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): Cl.O=C(CCCCCNC(=O)[C@@H]1CC2(CN1)SCCS2)NO
InChIKey: JPWQZEYIOZYTTF-PPHPATTJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 333.48, ALogP 0.71, HBA 6, HBD 4, PSA 90.46, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: HBZSEDOTUPFFRT-AWEZNQCLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 490.65, ALogP 1.47, HBA 8, HBD 4, PSA 137.07, QED 0.22
Compound (SMILES): Cl.NCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: JDHGNJPRKVJPQI-MERQFXBCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.53, ALogP -0.1, HBA 7, HBD 4, PSA 124.76, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: FUXQSBPZIAXSGB-HNNXBMFYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 504.68, ALogP 1.86, HBA 8, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): Cl.NCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: UJXOJGBITQZXBI-YDALLXLXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 404.56, ALogP 0.29, HBA 7, HBD 4, PSA 124.76, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: ZLBCKGJURCKKCE-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 518.7, ALogP 2.25, HBA 8, HBD 4, PSA 137.07, QED 0.19
Compound (SMILES): Cl.NCCCC(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: SAHYVTJOCDOLCW-ZOWNYOTGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 418.59, ALogP 0.68, HBA 7, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: CCFPCSQWWIIGOR-GJZGRUSLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 504.68, ALogP 1.86, HBA 8, HBD 4, PSA 137.07, QED 0.21
Compound (SMILES): C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2.Cl
InChIKey: GXUJZNQHEALCFS-FXMYHANSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 404.56, ALogP 0.29, HBA 7, HBD 4, PSA 124.76, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: FWNDDBSCPOQLSM-WMZOPIPTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 532.73, ALogP 2.49, HBA 8, HBD 4, PSA 137.07, QED 0.19
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2.Cl
InChIKey: DLKGKXBIIJHXFX-SLHAJLBXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 432.61, ALogP 0.93, HBA 7, HBD 4, PSA 124.76, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: MONIZEHEBXCGGM-ROUUACIJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 546.76, ALogP 2.89, HBA 8, HBD 4, PSA 137.07, QED 0.18
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2.Cl
InChIKey: GKTSBTMCLGBYQO-YYLIZZNMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.64, ALogP 1.32, HBA 7, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)c2nc3ccccc3nc2Nc2cccc(O)c2)cc1
InChIKey: ZCUMWJCEHMSQTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as production of 3,4,5-inositoltriphosphate after 3 hrs by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 3.92, HBA 7, HBD 2, PSA 101.41, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc2ccccc2nc1Nc1cccc(O)c1
InChIKey: IPQAHAWFVBIPPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha assessed as production of 3,4,5-inositoltriphosphate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.32, ALogP 4.67, HBA 6, HBD 2, PSA 92.18, QED 0.46
Compound (SMILES): C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1
InChIKey: LOGCGPRBNXVHDX-ZCNNSNEGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 272.48, ALogP 6.45, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(C)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: MGIHOMZITTVQKS-QYKDOZOMSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 645.71, ALogP -0.57, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N[C@H]1CC(=O)OC1O)N(C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)CC2
InChIKey: DPUPNCRWGQWHAO-VJXRXTMISA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 691.74, ALogP -0.86, HBA 11, HBD 6, PSA 239, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(O)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: URXGOQYUZLVBSY-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 647.68, ALogP -1.17, HBA 10, HBD 7, PSA 240.77, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(O)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: QUNGAOXLQCNBLP-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 647.68, ALogP -1.17, HBA 10, HBD 7, PSA 240.77, QED 0.13
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2cc(Br)ccc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: FUCNIZFCNQFKLX-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 710.58, ALogP -0.11, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccc(Br)cc2C1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C
InChIKey: CYPFOGHELPCGPU-ZOGZNBLASA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibition of caspase-2 (amino acids 170 to 452) using Ac-VDVAD-AMC coumarin-120 as substrate after 20 mins by fluorometric analysis
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 710.58, ALogP -0.11, HBA 9, HBD 6, PSA 220.54, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: CIFQHIRXEHYSBH-LNLFQRSKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 546.76, ALogP 2.89, HBA 8, HBD 4, PSA 137.07, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2.Cl
InChIKey: PAORWZHDYGXDPJ-LRRYJFTCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 446.64, ALogP 1.32, HBA 7, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: XUFUOFMGUZPLMJ-GJZGRUSLSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 520.67, ALogP 0.83, HBA 9, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): Cl.N[C@@H](CO)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: GUYKRAKQVARZFF-FXMYHANSSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.56, ALogP -0.73, HBA 8, HBD 5, PSA 144.99, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: YIUPDCTVRHQRQY-IRXDYDNUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 530.71, ALogP 2.35, HBA 8, HBD 3, PSA 128.28, QED 0.25
Compound (SMILES): Cl.O=C(CCCCCNC(=O)[C@@H]1CC2(CN1C(=O)[C@@H]1CCCN1)SCCS2)NO
InChIKey: RQEBEZPNNXDOIN-IODNYQNNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 10280 nM (pChEMBL 4.989999771118164)
Descriptors: MW 430.6, ALogP 0.7, HBA 7, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N2CC3(C[C@H]2C(=O)NCCCCCC(=O)NO)SCCS3)CC1
InChIKey: RQWCXMXKNPSRPO-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 544.74, ALogP 2.59, HBA 8, HBD 3, PSA 128.28, QED 0.24
Compound (SMILES): Cl.O=C(CCCCCNC(=O)[C@@H]1CC2(CN1C(=O)C1CCNCC1)SCCS2)NO
InChIKey: OFYZFTUZILVSRD-RSAXXLAASA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.62, ALogP 0.95, HBA 7, HBD 4, PSA 110.77, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: ZGOTXZRPCUPVJX-SFTDATJTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 580.77, ALogP 3.08, HBA 8, HBD 4, PSA 137.07, QED 0.18
Compound (SMILES): Cl.N[C@@H](Cc1ccccc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: LYLLPJRPAVHPES-APTPAJQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.66, ALogP 1.52, HBA 7, HBD 4, PSA 124.76, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: UZYBKZRRUTXHEZ-SFTDATJTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 596.77, ALogP 2.79, HBA 9, HBD 5, PSA 157.3, QED 0.15
Compound (SMILES): Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: YJSDQHBWTFLJFS-APTPAJQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 496.66, ALogP 1.22, HBA 8, HBD 5, PSA 144.99, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: RGHXCHLVSIEODJ-GOTSBHOMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 619.81, ALogP 3.56, HBA 8, HBD 5, PSA 152.86, QED 0.15
Compound (SMILES): Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: KQASDIKIYHZYBH-MKSBGGEFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 519.69, ALogP 2, HBA 7, HBD 5, PSA 140.55, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
InChIKey: GXOSDYYSMVCHPE-SFTDATJTSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 expressed in Escherichia coli using Boc-Lys (acetyl)-AMC as substrate treated for 5 mins before substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 661.89, ALogP 3.53, HBA 10, HBD 5, PSA 175.4, QED 0.11
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(C=O)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CPYYLBJUQDZTPP-ZLHSVIROSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human purified steroid sulfatase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.38, ALogP 3.63, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(C=O)c4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: VZPVOLDRTLLAQB-FYFDOJEYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 5 mins by Kitz-Wilson plot analysis
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.52, ALogP 5.03, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N
InChIKey: YRYJJIXWWQLGGV-ZWKOTPCHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant SK1 (unknown origin) using sphingosine and [gamma-32P]ATP as substrate after 30 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.52, ALogP 5.18, HBA 2, HBD 2, PSA 46.25, QED 0.41
Compound (SMILES): CC(=O)Oc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LPICFAXAKWQDEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.39, ALogP 3.13, HBA 6, HBD 1, PSA 104.28, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: MGUKBYXVNDLSKG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 397.38, ALogP 3.22, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): CC(=O)Oc1cc(C)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: KWTWBRGTMDMOBY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.42, ALogP 3.44, HBA 6, HBD 1, PSA 104.28, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1O
InChIKey: HFVPKBNDNRVBHU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 3.22, HBA 5, HBD 2, PSA 98.21, QED 0.71
Compound (SMILES): CC(=O)Oc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C
InChIKey: WMFYHRNNFCLTGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.42, ALogP 3.44, HBA 6, HBD 1, PSA 104.28, QED 0.5
Compound (SMILES): CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GUFZZSOUPUDNIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.38, ALogP 3.27, HBA 6, HBD 1, PSA 104.28, QED 0.38
Compound (SMILES): CC(=O)Oc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: BGGDLYCFNNWGEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 80300 nM (pChEMBL 4.090000152587891)
Descriptors: MW 424.4, ALogP 3.89, HBA 6, HBD 0, PSA 78.26, QED 0.47
Compound (SMILES): CC(=O)Oc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: WTCCFVDOATVWAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.4, ALogP 3.89, HBA 6, HBD 0, PSA 78.26, QED 0.47
Compound (SMILES): CC(=O)Oc1cc(C)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: FEJHXMDTVILOGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.43, ALogP 4.2, HBA 6, HBD 0, PSA 78.26, QED 0.45
Compound (SMILES): CC(=O)Oc1cc(F)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: VTEDUDNKJZPEBX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.39, ALogP 4.03, HBA 6, HBD 0, PSA 78.26, QED 0.35
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2cncc(F)c2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: BOARCKQGDXYXGL-IJLINHMISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 721.87, ALogP 4.93, HBA 8, HBD 5, PSA 167.98, QED 0.16
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)[nH]c2=O)c(Cc2ccccc2)c1
InChIKey: CSSBOMFJEJCGJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 2.51, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): Cc1cccc(Cc2cc(C)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: FEGLBNQXLJPNTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 2.82, HBA 4, HBD 1, PSA 64.09, QED 0.74
Compound (SMILES): Cc1cc(C)cc(Cc2cc(C)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: MBTRIESVTFCYJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.45, ALogP 3.13, HBA 4, HBD 1, PSA 64.09, QED 0.73
Compound (SMILES): Cc1cc(C)cc(Cc2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: PEMGMEUJZBQFSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.86, ALogP 3.48, HBA 4, HBD 1, PSA 64.09, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Cc2cc(Br)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: HTAAJWLCOHOZHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.31, ALogP 3.59, HBA 4, HBD 1, PSA 64.09, QED 0.65
Compound (SMILES): Cc1ccc(OCCn2ccc(=O)[nH]c2=O)c(C(=O)c2ccccc2)c1
InChIKey: CRIIQFBIOOMABI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.37, ALogP 2.16, HBA 5, HBD 1, PSA 81.16, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1cc(F)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: NPYSALCCHREEHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.34, ALogP 1.99, HBA 5, HBD 1, PSA 81.16, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: NEWMBJKXVYZMIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.79, ALogP 2.5, HBA 5, HBD 1, PSA 81.16, QED 0.68
Compound (SMILES): O=C(c1ccccc1)c1cc(Br)ccc1OCCn1ccc(=O)[nH]c1=O
InChIKey: SSAZPOLQQXTLRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.24, ALogP 2.61, HBA 5, HBD 1, PSA 81.16, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)c2cc(Cl)ccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIKey: SSJPBYXHNGKVGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase p66/p51 heterodimer using [8-3H]dGTP as substrate after 30 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 384.82, ALogP 2.81, HBA 5, HBD 1, PSA 81.16, QED 0.66