lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BGABDSBXSCYPTK-PGHPLGCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing reaction
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 594.81, ALogP 5.57, HBA 7, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VCOKSAAKIDFNQE-PGHPLGCHSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.75, ALogP 5.74, HBA 5, HBD 3, PSA 86.99, QED 0.31
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: QJFKUMZUKRAOFV-HYIHSTQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing reaction
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 596.83, ALogP 5.65, HBA 7, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)C2=C(CC[C@H]3C(C)(C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCCCCCCCCCCCCCCO)C[C@]23C)C2=CC[C@H]([C@H](C)CCC3(C(C)(C)O)CO3)[C@]21C
InChIKey: LGHUFCYDBTXXCS-UHODCKRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing reaction
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 881.22, ALogP 8.9, HBA 11, HBD 4, PSA 189.42, QED 0.03
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)C2=C(CC[C@H]3C(C)(C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCCCCCCCCCCCCCCO)C[C@]23C)[C@@H]2CC[C@H]([C@H](C)CCC3(C(C)(C)O)CO3)[C@]21C
InChIKey: NUOVIAPJOSFRAJ-KEUOFEJWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing reaction
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 883.24, ALogP 8.98, HBA 11, HBD 4, PSA 189.42, QED 0.02
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)CC[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: YIZOZMCCRSCPMN-OOPROCISSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 578.81, ALogP 6.59, HBA 6, HBD 2, PSA 110.13, QED 0.19
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: FNHDSKHVYPYDAZ-VCICWZRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using unprocessed donor DNA by coupled assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 618.85, ALogP 5.99, HBA 7, HBD 4, PSA 141.36, QED 0.17
Compound (SMILES): COC(=O)CC(C)(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)C1=O)[C@]1(C)CC[C@H]([C@H](C)CCC(O)C(C)(C)O)[C@@]1(C)CC3
InChIKey: JBRLPOKETSAGRC-MEHGNYCTSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.88, ALogP 6.08, HBA 8, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: TZXHHXSEUPQHDR-ITLZUSRVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.73, ALogP 5.82, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1C[C@H](OC)c2c3c(cc(C)c21)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BXCRKUNRRNCNNC-WEKIXPIHSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.72, ALogP 6.77, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1C[C@@H](OC)c2c3c(cc(C)c21)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BXCRKUNRRNCNNC-OPVYUDTLSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.72, ALogP 6.77, HBA 3, HBD 2, PSA 49.69, QED 0.45
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C(C(=O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: ZJDHCHLZXRDROE-LELMVLBBSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.73, ALogP 5.95, HBA 5, HBD 2, PSA 83.83, QED 0.34
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C(C)(C)[C@@H](O)[C@H](O)C[C@]4(C)C3=C[C@H](OC(C)=O)[C@@]21C)C(C)C
InChIKey: FMORTKADOJPDGD-HKTJPLBUSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.73, ALogP 5.95, HBA 5, HBD 2, PSA 83.83, QED 0.34
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: IYFDAVRIPQXNND-UPQGFQPGSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 640.86, ALogP 7.45, HBA 8, HBD 0, PSA 105.2, QED 0.15
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VSLLBLZLLGISID-SNOMNCIYSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.71, ALogP 5.17, HBA 4, HBD 4, PSA 80.92, QED 0.42
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@H]2OC(C)(C)O[C@@H]2C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: HNPSAOSDIVMODU-ZUFAWSGESA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 554.81, ALogP 7.54, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H]2O[C@@H]2C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PRGJYRHJMFJXSW-KUHDHTCPSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.73, ALogP 6.78, HBA 4, HBD 1, PSA 59.06, QED 0.25
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VKQXVHLNBAARHD-UDLWUWCOSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 722.96, ALogP 9.47, HBA 7, HBD 1, PSA 99.13, QED 0.15
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: DVSLGSMKOKGSDF-TUIWFNOGSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.86, ALogP 7.6, HBA 6, HBD 2, PSA 93.06, QED 0.23
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: ZLJJACCNEJBEKH-TUIWFNOGSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 618.86, ALogP 7.6, HBA 6, HBD 2, PSA 93.06, QED 0.23
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OCOC)[C@H](OCOC)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: KLBGLZBAPZMDOJ-PQOPWTLFSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 602.85, ALogP 6.99, HBA 7, HBD 1, PSA 83.45, QED 0.15
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OCOC)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: ZGEOUYYAKUCOFM-IPCVMKMHSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.8, ALogP 6.37, HBA 6, HBD 2, PSA 85.22, QED 0.19
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OCOC)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PMEIROXFAZXWQG-IPCVMKMHSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 558.8, ALogP 6.37, HBA 6, HBD 2, PSA 85.22, QED 0.19
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: JMRQLQZCVRXVBF-DPQHJISKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing reaction
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 614.82, ALogP 6.15, HBA 7, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: LUIYVQDUVLXANC-DPQHJISKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated preintegration complex formation by Southern blotting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 614.82, ALogP 6.15, HBA 7, HBD 3, PSA 130.36, QED 0.2
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CCC(=O)OC)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: IYXWLMDHNIOQRT-KFQADAJUSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.85, ALogP 6.24, HBA 8, HBD 2, PSA 119.36, QED 0.17
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)OC)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PJIMNXXLOIFJEJ-KFQADAJUSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.85, ALogP 6.24, HBA 8, HBD 2, PSA 119.36, QED 0.17
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CCC(=O)NO)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PDDGRGIDAMHZDF-DPQHJISKSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.84, ALogP 5.57, HBA 8, HBD 4, PSA 142.39, QED 0.11
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](OC(=O)CNC(=O)OC(C)(C)C)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: PTLWZTVABRKWPA-FOUNIMGKSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 829.08, ALogP 7.89, HBA 11, HBD 3, PSA 175.79, QED 0.1
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OC(C)(C)C)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BBCAXMVYZQZZTA-VZPOJDNXSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 671.92, ALogP 6.81, HBA 8, HBD 3, PSA 131.39, QED 0.14
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: VNTVZZZFGACMBJ-FFBNIYLOSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1073.34
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: RCAFAUYOCVBJTN-XSJSCAPESA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 794.04, ALogP 8.83, HBA 8, HBD 3, PSA 131.39, QED 0.12
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CN)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JRTWQJGZOXKTLN-JFJLFPGCSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 628.85, ALogP 4.76, HBA 9, HBD 3, PSA 151.17, QED 0.18
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CN)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F
InChIKey: LINIYTQIGQCFTI-BYDOZBBJSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.8, ALogP 5.25, HBA 7, HBD 3, PSA 119.08, QED 0.27
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OC(=O)CN)C(C)(C)[C@@H]1CC3)C(C)C.O=C(O)C(F)(F)F
InChIKey: CSNYPLKSUZESTA-BYDOZBBJSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 571.8, ALogP 5.25, HBA 7, HBD 3, PSA 119.08, QED 0.27
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIKey: KUWZXOMQXYWKBS-NSCUHMNNSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl
InChIKey: HUEYSSLYFJVUIS-MRFSYGAJSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O
InChIKey: DZAPHTCUSDTZAT-CSKARUKUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 3.16, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: YMGFTDKNIWPMGF-UCPJVGPRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.45, ALogP 3.34, HBA 9, HBD 7, PSA 184.98, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: UJZQBMQZMKFSRV-RGKBJLTCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.46, ALogP 2.77, HBA 10, HBD 7, PSA 211.28, QED 0.13
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3ccccc23)C1=O
InChIKey: INBAJENOTNXSTK-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed in HEK cells
Measurement: Ki = 1284 nM (pChEMBL 5.889999866485596)
Descriptors: MW 240.27, ALogP 1.51, HBA 2, HBD 3, PSA 71.98, QED 0.66
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: AKOYYWJWILIASW-NYYWCZLTSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N(C)/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O
InChIKey: OVVZEMAUZWSOHR-ZSUDRMHPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 2202 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.19, ALogP 2.61, HBA 2, HBD 2, PSA 63.19, QED 0.79
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: LRBQNJMCXXYXIU-PPKXGCFTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1701.21
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC
InChIKey: VABYUUZNAVQNPG-BQYQJAHWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.34, ALogP 2.04, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2ccc[nH]2)[nH]1
InChIKey: PJKFCZYTTBYEHL-HNQUOIGGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.26, ALogP 0.76, HBA 3, HBD 4, PSA 99.59, QED 0.62
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1
InChIKey: DQNLRFRBAWCJHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1[C@@H](N)CC2
InChIKey: IRVWPZRYDQROLU-ZDUSSCGKSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 343.38, ALogP 2.39, HBA 6, HBD 2, PSA 91.01, QED 0.89
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CC/C(C)=C/CCc2ccoc2)OC1=O
InChIKey: HPVSJNGZYYDDMU-CHVWLSOJSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45 cytoplasmic domain (584 to 1281 residues) expressed in yeast using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.54, ALogP 6.96, HBA 4, HBD 1, PSA 59.67, QED 0.32
Compound (SMILES): CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCc2ccoc2)OC1=O
InChIKey: QFBUNOKEKXMSCV-UYYPKTQPSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45 cytoplasmic domain (584 to 1281 residues) expressed in yeast using pNPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.56, ALogP 6.16, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3
InChIKey: HGJXAVROWQLCTP-YABCKIEDSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human COLO201 cellular topoisomerase-1 mediated plasmid DNA cleavage by electrophoresis in presence of 70 units of enzyme
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 954.66, ALogP 0, HBA 26, HBD 13, PSA 447.09, QED 0.06
Compound (SMILES): NC(=O)Cc1ccc(O)cc1
InChIKey: YBPAYPRLUDCSEY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 151.17, ALogP 0.42, HBA 2, HBD 2, PSA 63.32, QED 0.64
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RWNHLTKFBKYDOJ-DDHMHSPCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins by LC-MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JAYAGJDXJIDEKI-PTGWOZRBSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 985.13, ALogP 0.61, HBA 20, HBD 8, PSA 288.28, QED 0.1
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)O2)[C@@H](C)O1
InChIKey: OBATZBGFDSVCJD-LALPQLPRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 943.09, ALogP 0.04, HBA 19, HBD 9, PSA 282.21, QED 0.1
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: UVYVLBIGDKGWPX-XJVHMSFUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1229.32
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1-c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: OIFVLHZEBAXHPM-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV NS5/RNA-dependent RNA polymerase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 552.49, ALogP 5.44, HBA 10, HBD 5, PSA 170.8, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
InChIKey: IPQKDIRUZHOIOM-IAAKTDFRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.31
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2O)[C@H]1O
InChIKey: QIWOFDHUQPJCJF-LSDHHAIUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.54
Compound (SMILES): CC1(C)C=Cc2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O1
InChIKey: CHAAQDMHLLQJRO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.33, ALogP 4.7, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1
InChIKey: LHPRYOJTASOZGJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B2 catalytic domain and UCR2 (92 to 521) expressed in Escherichia coli BL21 using [3H]-cAMP/[3H]-cGMP after 15 mins by liquid scintillation counting
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 242.23, ALogP 3.22, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC1
InChIKey: RGZSSKBTFGNUCG-VNTGHVHSSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of human recombinant LMW-PTP1 expressed in Escherichia coli TB1 using p-nitrophenyl phosphate as substrate after 1 hr
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JCGHAEBIBSEQAD-UUUCSUBKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: Ki = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 938.67, ALogP 1.67, HBA 26, HBD 15, PSA 444.18, QED 0.07
Compound (SMILES): CC(C)=CCc1c(CCCc2ccc(O)cc2O)cc(O)c(O)c1CC=C(C)C
InChIKey: PNQQDEFGJPUAGZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by Lineweaver-Burke plot based kinetic assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 396.53, ALogP 5.7, HBA 4, HBD 4, PSA 80.92, QED 0.34
Compound (SMILES): CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
InChIKey: PGCKDCPTJAQQSQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 354.36, ALogP 3.79, HBA 6, HBD 4, PSA 111.13, QED 0.53
Compound (SMILES): COc1ccc(CCCc2ccc(O)cc2)c(O)c1
InChIKey: MSNVBURPCQDLEP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human recombinant full length ERalpha
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 258.32, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.86
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChIKey: NXBYIJSAISXPKJ-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.38, ALogP 3.91, HBA 5, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): CC(C)=CCc1cc2cc(-c3cc(O)cc(O)c3)oc2cc1O
InChIKey: WBSCSIABHGPAMC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 310.35, ALogP 4.73, HBA 4, HBD 3, PSA 73.83, QED 0.61
Compound (SMILES): CN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: MSZOZSZESCSJNX-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal membrane
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: XCFSOYPGNBPGLP-FSRHSHDFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal membrane
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 359.43, ALogP 4.22, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): Cc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.Cl
InChIKey: ZSVOQLKAAOSCNE-PFEQFJNWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal membrane
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 281.36, ALogP 3.16, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN1CCc2cc(-c3cccc4c3oc3ccccc34)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: BDRWETGQFGCXLQ-GNAFDRTKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2 receptor in brain striatal membrane
Measurement: IC50 = 3259 nM (pChEMBL 5.489999771118164)
Descriptors: MW 433.51, ALogP 6.42, HBA 4, HBD 2, PSA 56.84, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC
InChIKey: YQLJDECYQDRSBI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 504.54, ALogP 7.82, HBA 7, HBD 1, PSA 91.29, QED 0.31
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: WYJKUPYMQJTADT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494, ALogP 6.36, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: POTQARLKMQWNDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.87, ALogP 5.85, HBA 2, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: OQNYYUBHUMEXNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.9, ALogP 6.24, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: TXMCPXVAYLCZFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.9, ALogP 6.1, HBA 2, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Br)cc2)c2ccccc2Cl)CC1
InChIKey: QGDJXRXKUHTDSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.84, ALogP 5.32, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
InChIKey: DMUAPQTXSSNEDD-QALJCMCCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 813.98, ALogP 2.77, HBA 16, HBD 3, PSA 206.05, QED 0.15
Compound (SMILES): Cc1cc2[nH]c3cnccc3c2c(C)c1O
InChIKey: RRUTVQQPPTZUTL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 17700 nM (pChEMBL 4.75)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1cc2c(c(C)c1O)c1ccncc1n2C
InChIKey: JCDJPCUBMGHYGU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 226.28, ALogP 3.05, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): Cc1cc2[nH]c3cccnc3c2c(C)c1O
InChIKey: ISLNUDFCPIKSRK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 212.25, ALogP 3.04, HBA 2, HBD 2, PSA 48.91, QED 0.6
Compound (SMILES): Cc1cc2c(c(C)c1O)c1ncccc1n2C
InChIKey: HGIQNBUVVTWBSJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in HEK293T cells
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 226.28, ALogP 3.05, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JADDQZYHOWSFJD-FLNNQWSLSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: OXVLEIAERHXYHU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 286.36, ALogP 2.22, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): Nc1cc(N)c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIKey: BJJFDFPYWNZIKB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.28, ALogP 5.51, HBA 5, HBD 3, PSA 89.85, QED 0.4
Compound (SMILES): COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC
InChIKey: GZQBZLLREYQXRO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 447.41, ALogP 4.87, HBA 9, HBD 1, PSA 142.55, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(-c3ccccc3)c(Nc3ccc(Cl)c(Cl)c3)nc2c1
InChIKey: NUQJDIJEMIQYKK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.25, ALogP 6.16, HBA 7, HBD 1, PSA 124.09, QED 0.28
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1)C(=O)OCC
InChIKey: AJBVCPXPRDVGSG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 616.59, ALogP 4.86, HBA 12, HBD 2, PSA 205.79, QED 0.12
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: HCAWPGARWVBULJ-IRXDYDNUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1O
InChIKey: UKCODVXNYJFPIN-OMKLEDIQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 production pre-incubated for 10 mins before arachidonic acid addition and measured after 10 mins by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.32
Compound (SMILES): COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O
InChIKey: YHOYRZLJSAAOGW-WFQOKMFZSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after 10 mins preincubation by spectrophotometry
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.52, ALogP 4.72, HBA 7, HBD 4, PSA 116.45, QED 0.45
Compound (SMILES): CCOC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O
InChIKey: RCDIUAFMNCXJRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 319.32, ALogP 2.89, HBA 5, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O
InChIKey: SEEZIOZEUUMJME-FOWTUZBSSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using [14C]-N-palmitoylethanolamine as substrate measured after 30 mins by beta-counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.49, ALogP 5.76, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O
InChIKey: SQOJOAFXDQDRGF-MMQTXUMRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced rabbit platelet aggregation
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 424.4, ALogP -1.37, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WGNKTWBIPBOGLO-ILXRZTDVSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Promotion of flag-tagged cIAP1 degradation in human HT1080 cells assessed as decrease in cIAPI production after 3 hrs
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.41, ALogP 0.62, HBA 5, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(OC)c1OC
InChIKey: YTFVRYKNXDADBI-SNAWJCMRSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.24, ALogP 1.81, HBA 4, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O
InChIKey: FPUXKXIZEIDQKW-VKMVSBOZSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.4, ALogP -0.34, HBA 9, HBD 2, PSA 128.59, QED 0.41
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: BGABDSBXSCYPTK-PGHPLGCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated preintegration complex formation by Southern blotting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 594.81, ALogP 5.57, HBA 7, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)C[C@@H](O)[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChIKey: QJFKUMZUKRAOFV-HYIHSTQNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA by assembly assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 596.83, ALogP 5.65, HBA 7, HBD 3, PSA 130.36, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)C2=C(CC[C@H]3C(C)(C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCCCCCCCCCCCCCCO)C[C@]23C)C2=CC[C@H]([C@H](C)CCC3(C(C)(C)O)CO3)[C@]21C
InChIKey: LGHUFCYDBTXXCS-UHODCKRESA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 881.22, ALogP 8.9, HBA 11, HBD 4, PSA 189.42, QED 0.03
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)C2=C(CC[C@H]3C(C)(C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCCCCCCCCCCCCCCO)C[C@]23C)[C@@H]2CC[C@H]([C@H](C)CCC3(C(C)(C)O)CO3)[C@]21C
InChIKey: NUOVIAPJOSFRAJ-KEUOFEJWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA by assembly assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 883.24, ALogP 8.98, HBA 11, HBD 4, PSA 189.42, QED 0.02
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: FNHDSKHVYPYDAZ-VCICWZRISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase using preprocessed donor DNA treated after washing excess enzyme by strand transfer assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 618.85, ALogP 5.99, HBA 7, HBD 4, PSA 141.36, QED 0.17
Compound (SMILES): C[C@H](CCC(O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]1CC3
InChIKey: TZXHHXSEUPQHDR-ITLZUSRVSA-N
Target: Type II restriction enzyme EcoRI (SINGLE PROTEIN), Escherichia coli
UniProt: P00642
Assay: Inhibition of Escherichia coli ECOR1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.73, ALogP 5.82, HBA 4, HBD 3, PSA 77.76, QED 0.44