lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIKey: GMJBTNOTLGOMOK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 269.26, ALogP 1.6, HBA 4, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): CCCCCN1C(=O)C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: PWXPBRRUHDWZQV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.39, ALogP 4.08, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCCCN1C(=O)C(CO)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: OKBTXGHJHQFMET-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.42, ALogP 3.23, HBA 4, HBD 1, PSA 59, QED 0.81
Compound (SMILES): CCCCCN1C(=O)C(OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: UIXKNPRZXZCNHB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.42, ALogP 3.84, HBA 4, HBD 0, PSA 48, QED 0.74
Compound (SMILES): CCCCCN1C(=O)C(C)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: XUZKDDOXRSHWCW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.42, ALogP 4.26, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCCCCN1C(=O)C(C(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: KJRILIYIVHUYLK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 381.43, ALogP 3.41, HBA 5, HBD 0, PSA 65.07, QED 0.44
Compound (SMILES): CCCCCN1C(=O)C(C(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: IFWCXKQBEIDOHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.44, ALogP 2.98, HBA 4, HBD 1, PSA 67.87, QED 0.62
Compound (SMILES): CCCCCN1C(=O)C(C(=O)NCc2ccccc2)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: NIOAAATVNQEYJP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.54, ALogP 4.55, HBA 4, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): CCCCCN1C(=O)C(N)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: KIKGQWJOVIVOSY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.41, ALogP 3.15, HBA 4, HBD 1, PSA 64.79, QED 0.85
Compound (SMILES): CCCCCN1C(=O)C(CC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: BDOHZQWERPJXOY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.46, ALogP 3.8, HBA 5, HBD 0, PSA 65.07, QED 0.53
Compound (SMILES): CCCCCN1C(=O)C(CCC(=O)OC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: GYEHECPMYVJHCI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.48, ALogP 4.19, HBA 5, HBD 0, PSA 65.07, QED 0.48
Compound (SMILES): CCCCCN1C(=O)C(CC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ZWYNIVUTOLSLTD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 381.43, ALogP 3.71, HBA 4, HBD 1, PSA 76.07, QED 0.74
Compound (SMILES): CCCCCN1C(=O)C(CCC(=O)O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: DOOGLNMQEADVFA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.46, ALogP 4.1, HBA 4, HBD 1, PSA 76.07, QED 0.68
Compound (SMILES): CCCCCN1C(=O)C(CC(N)=O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: NMASKDHVUOOYAM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.44, ALogP 3.11, HBA 4, HBD 1, PSA 81.86, QED 0.75
Compound (SMILES): CCCCCN1C(=O)C(CC(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: VWJGXSKSABHBTI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.47, ALogP 3.37, HBA 4, HBD 1, PSA 67.87, QED 0.73
Compound (SMILES): CCCCCN1C(=O)C(CC(=O)N(C)C)(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: ZQEBHBWZOOZNMN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.5, ALogP 3.72, HBA 4, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): CCCCCN1C(=O)C2(CC(=O)c3cc4c(cc32)OCO4)c2ccccc21
InChIKey: UGTQLKHEIQMVBY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.41, ALogP 3.82, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCCCCN1C(=O)C2(CCC(=O)c3cc4c(cc32)OCO4)c2ccccc21
InChIKey: LJJMIJUUHNZIGS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 377.44, ALogP 4.21, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIKey: PHMRUZIIERITEP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 351.4, ALogP 3.63, HBA 4, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCCCCN1C(=O)C2(CCc3cc4c(cc32)OCO4)c2ccccc21
InChIKey: SKMITBUYSAXHIH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 349.43, ALogP 4.18, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCCCN1C(=O)C2(CCCc3cc4c(cc32)OCO4)c2ccccc21
InChIKey: PZKABQGUVWNWLA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 363.46, ALogP 4.57, HBA 3, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CCCCCN1C(=O)C2(OCc3cc4c(cc32)OCO4)c2ccccc21
InChIKey: KTFHKMBXOMMQGS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by [14C]guanidinium influx assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.4, ALogP 3.73, HBA 4, HBD 0, PSA 48, QED 0.79
Compound (SMILES): O=C(/C(=N\Nc1ccccc1Cl)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: JXNBUXGRRAFKGY-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.16, ALogP 4.78, HBA 4, HBD 1, PSA 58.53, QED 0.35
Compound (SMILES): O=C(/C(=N\Nc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: APVXNWRBIHZKNF-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.16, ALogP 4.78, HBA 4, HBD 1, PSA 58.53, QED 0.35
Compound (SMILES): O=C(/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: IVMKFVZQGSPMEU-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.61, ALogP 4.88, HBA 4, HBD 1, PSA 58.53, QED 0.32
Compound (SMILES): O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: PSGKERPUNLRSLF-LPYMAVHISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.71, ALogP 4.03, HBA 6, HBD 1, PSA 101.67, QED 0.26
Compound (SMILES): COc1ccc(N/N=C(\C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1
InChIKey: NSOPECLWMQEDGD-OEAKJJBVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.74, ALogP 4.13, HBA 5, HBD 1, PSA 67.76, QED 0.35
Compound (SMILES): O=C(/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: KYHGSDBZLLKHSB-VVEOGCPPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.71, ALogP 6.16, HBA 4, HBD 1, PSA 58.53, QED 0.18
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccccc1Cl
InChIKey: SFGKIRDDMRJGHW-OYKKKHCWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.18, ALogP 5.18, HBA 4, HBD 1, PSA 49.11, QED 0.73
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccc(Cl)cc1
InChIKey: UKJGOHYDAFGFAK-OYKKKHCWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.18, ALogP 5.18, HBA 4, HBD 1, PSA 49.11, QED 0.73
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccc(Br)cc1
InChIKey: GWVXXMRFRCIIHI-OYKKKHCWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.63, ALogP 5.29, HBA 4, HBD 1, PSA 49.11, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2/C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: RULOOPNDLWVPLK-UCQKPKSFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.73, ALogP 4.44, HBA 6, HBD 1, PSA 92.25, QED 0.61
Compound (SMILES): COc1ccc(N/N=C2/C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: YVOCHMPIHRPADL-IWIPYMOSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.76, ALogP 4.54, HBA 5, HBD 1, PSA 58.34, QED 0.79
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLJGKGSDHXJOO-AQLQTECXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.73, ALogP 6.57, HBA 4, HBD 1, PSA 49.11, QED 0.39
Compound (SMILES): O=C1CCC/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: RWQYQVMSGMZBAT-FYWRMAATSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.83, ALogP 6.35, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=C1CCCC/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: OUCNFMVVGJIKBT-JQIJEIRASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.86, ALogP 6.74, HBA 3, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): CN1CCC(=O)/C(=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)C1
InChIKey: JEFGGEGJSIGIPK-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.87, ALogP 5.5, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CCN1CCC(=O)/C(=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)C1
InChIKey: JWMFCUROZUDFLT-SAPNQHFASA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.9, ALogP 5.89, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): O=C(/C=C/c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: DXUUXOCHRBRBJJ-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.86, ALogP 7.11, HBA 3, HBD 0, PSA 34.89, QED 0.24
Compound (SMILES): O=C(/C=C/c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ZYNLHWCHBUPFHG-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.31, ALogP 7.76, HBA 3, HBD 0, PSA 34.89, QED 0.21
Compound (SMILES): O=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: YEBAWYVHPNUTJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.73, ALogP 5.02, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: TZTZUIQXHKAHBD-DENIHFKCSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.57, ALogP 4.04, HBA 5, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: GPQMZENPSPDZPX-IFMALSPDSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 441.57, ALogP 3.28, HBA 6, HBD 1, PSA 76.83, QED 0.68
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: QLIONFHOOFAMST-QZTJIDSGSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 442.56, ALogP 1.96, HBA 8, HBD 2, PSA 109.75, QED 0.67
Compound (SMILES): COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1
InChIKey: GIXSNHCNCSMFBT-RTBURBONSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 442.56, ALogP 1.8, HBA 7, HBD 2, PSA 105.26, QED 0.64
Compound (SMILES): COC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: KOTMCBWMCHYLBT-GUDVDZBRSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.55, ALogP 1.2, HBA 8, HBD 1, PSA 89.3, QED 0.65
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2C[C@@H](c3nc(C)no3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: HNAYSIZFEZUKEC-FGZHOGPDSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 486.58, ALogP 3.97, HBA 8, HBD 1, PSA 110.18, QED 0.42
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1
InChIKey: YONXKMKVPCFCPH-KZNAEPCWSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.54, ALogP 2.32, HBA 6, HBD 2, PSA 96.03, QED 0.72
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H](C(=O)NCc2cccc(N)n2)C1
InChIKey: YMGMULUQFCPQKZ-GOSISDBHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.5, ALogP 3.16, HBA 6, HBD 2, PSA 97.28, QED 0.65
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H](C(=O)NC[C@H]2CCCO2)C1
InChIKey: NMRMEFHQDDESCE-RTBURBONSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 383.49, ALogP 3.16, HBA 5, HBD 1, PSA 67.6, QED 0.83
Compound (SMILES): Cc1cccc(CNC(=O)[C@@H]2C[C@@H](c3nnc(C)o3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: HMQOAYVCWIULKT-FGZHOGPDSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.58, ALogP 3.97, HBA 8, HBD 1, PSA 110.18, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN1C[C@H](C(=O)NCc2cccc(N)n2)C[C@@H](c2ccccc2)C1
InChIKey: IFORSDHPEMQPSM-DNQXCXABSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 481.6, ALogP 4.55, HBA 6, HBD 2, PSA 97.28, QED 0.4
Compound (SMILES): CC[C@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: DWHZRFMVWCPXSM-RBBKRZOGSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 432.57, ALogP 4.52, HBA 5, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): CC[C@H]1C[C@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: DWHZRFMVWCPXSM-UNMCSNQZSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 432.57, ALogP 4.52, HBA 5, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): COC[C@H]1C[C@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: UUSJYXOZYGQPOK-UNMCSNQZSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 448.57, ALogP 3.75, HBA 6, HBD 1, PSA 80.49, QED 0.57
Compound (SMILES): COC[C@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: UUSJYXOZYGQPOK-RBBKRZOGSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 448.57, ALogP 3.75, HBA 6, HBD 1, PSA 80.49, QED 0.57
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN1CCCC(C(=O)NCC2CCOCC2)C1
InChIKey: IWYDBNUCWIIDGW-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 397.52, ALogP 3.4, HBA 5, HBD 1, PSA 67.6, QED 0.81
Compound (SMILES): Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nc(C)no3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: HNAYSIZFEZUKEC-VXKWHMMOSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 486.58, ALogP 3.97, HBA 8, HBD 1, PSA 110.18, QED 0.42
Compound (SMILES): Cc1cccc(CNC(=O)[C@H]2C[C@H](c3nnc(C)o3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: HMQOAYVCWIULKT-VXKWHMMOSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 486.58, ALogP 3.97, HBA 8, HBD 1, PSA 110.18, QED 0.42
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: NUPZHCQDIVOSOI-NRSPTQNISA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 411.55, ALogP 3.79, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): Cc1noc([C@@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)CN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: UWYSDMPMTSVJTO-NJYVYQBISA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 465.55, ALogP 3.24, HBA 8, HBD 1, PSA 106.52, QED 0.57
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1
InChIKey: YONXKMKVPCFCPH-KURKYZTESA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.54, ALogP 2.32, HBA 6, HBD 2, PSA 96.03, QED 0.72
Compound (SMILES): COC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: BPCZKYSQCGYVFS-HMXCVIKNSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 427.55, ALogP 3.03, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): COC[C@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: BPCZKYSQCGYVFS-CEWLAPEOSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 3.03, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): COC[C@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: KOTMCBWMCHYLBT-IPMKNSEASA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.55, ALogP 1.2, HBA 8, HBD 1, PSA 89.3, QED 0.65
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: GSBNPYNSMWKTPP-QRVBRYPASA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 420.55, ALogP 1.96, HBA 7, HBD 1, PSA 80.07, QED 0.72
Compound (SMILES): CC[C@H]1C[C@@H](C(=O)NC[C@@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: GSBNPYNSMWKTPP-OTWHNJEPSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 1.96, HBA 7, HBD 1, PSA 80.07, QED 0.72
Compound (SMILES): CC[C@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: QLIONFHOOFAMST-ZWKOTPCHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 442.56, ALogP 1.96, HBA 8, HBD 2, PSA 109.75, QED 0.67
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: UIMPAJVJPBIYQJ-UYAOXDASSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 433.56, ALogP 3.79, HBA 6, HBD 2, PSA 97.28, QED 0.59
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: PXJBFBGTYKFNJJ-UYAOXDASSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 434.58, ALogP 2.21, HBA 7, HBD 1, PSA 80.07, QED 0.7
Compound (SMILES): CC[C@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: PXJBFBGTYKFNJJ-AZUAARDMSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 2.21, HBA 7, HBD 1, PSA 80.07, QED 0.7
Compound (SMILES): CC[C@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: TZTZUIQXHKAHBD-SIKLNZKXSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.57, ALogP 4.04, HBA 5, HBD 1, PSA 67.6, QED 0.73
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)C1
InChIKey: NMRMEFHQDDESCE-MOPGFXCFSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 383.49, ALogP 3.16, HBA 5, HBD 1, PSA 67.6, QED 0.83
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: NUPZHCQDIVOSOI-HMXCVIKNSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 411.55, ALogP 3.79, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): CC[C@H]1C[C@@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: NUPZHCQDIVOSOI-CEWLAPEOSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.55, ALogP 3.79, HBA 5, HBD 1, PSA 67.6, QED 0.75
Compound (SMILES): COC[C@@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: BLRRJOIQOOKMOD-WOJBJXKFSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 450.58, ALogP 1.45, HBA 8, HBD 1, PSA 89.3, QED 0.64
Compound (SMILES): COC[C@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: BLRRJOIQOOKMOD-VQTJNVASSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.58, ALogP 1.45, HBA 8, HBD 1, PSA 89.3, QED 0.64
Compound (SMILES): COC[C@H]1C[C@@H](C(=O)NCC2CCOCC2)CN(Cc2nc(-c3ccncn3)[nH]c2C)C1
InChIKey: GIXSNHCNCSMFBT-RBUKOAKNSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 1.8, HBA 7, HBD 2, PSA 105.26, QED 0.64
Compound (SMILES): COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1
InChIKey: KOTMCBWMCHYLBT-CTWPCTMYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.55, ALogP 1.2, HBA 8, HBD 1, PSA 89.3, QED 0.65
Compound (SMILES): CCc1c[nH]nc1-c1ccc(-c2cn(C)nc2-c2ccncc2)cc1
InChIKey: OTSYWSKJDYYMGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 329.41, ALogP 4.1, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: VGYKWUYMCJJBJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.39, ALogP 3.64, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCc2n[nH]cc2-3)c(-c2ccncc2)n1
InChIKey: QDIJXDZLGDCRMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 3.64, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3c(c2)Cc2n[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: WDPJGYJZRAJVLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.35, ALogP 2.84, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(-c3cn[nH]n3)cc2)c(-c2ccncc2)n1
InChIKey: FMVRIEFJBLSHBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 302.34, ALogP 2.93, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(-c3cc[nH]c3)cc2)c(-c2ccncc2)n1
InChIKey: YWOLNVDPDOQEOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.37, ALogP 4.14, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CNC3=O)c(-c2ccncc2)n1
InChIKey: FLQRRMNRUINMJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 290.33, ALogP 2.39, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CNC(=O)c1ccc(-c2cn(C)nc2-c2ccncc2)cc1
InChIKey: XUMHNHGOUOTAFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 292.34, ALogP 2.51, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cn1cc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccncc2)n1
InChIKey: NQOPVJZWYJSGOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.37, ALogP 1.8, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): Cn1cc(-c2cccc3[nH]ncc23)c(-c2ccncc2)n1
InChIKey: AYUHNYSRYRXCAN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 275.31, ALogP 3.03, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3[nH]ncc3c2)c(-c2ccncc2)n1
InChIKey: XFPBOCXIBFTFEE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.03, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3[nH]ccc3c2)c(-c2ccncc2)n1
InChIKey: UKDVQBRZBAYNAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 274.33, ALogP 3.63, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3cc[nH]c3c2)c(-c2ccncc2)n1
InChIKey: KMDHVNISQCKKIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.33, ALogP 3.63, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3c(O)cccc3c2)c(-c2ccncc2)n1
InChIKey: HXGBUKKPDSRQTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 301.35, ALogP 4.01, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc3cc(O)ccc3c2)c(-c2ccncc2)n1
InChIKey: UFYYHTRPMRGEQA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 301.35, ALogP 4.01, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): Cn1cc(N)c(-c2ccncc2)n1
InChIKey: PDPGHKNJMFNIHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 174.21, ALogP 1.06, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1cc(O)c(-c2ccncc2)n1
InChIKey: ODYJPJVQXWRZBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 175.19, ALogP 1.19, HBA 4, HBD 1, PSA 50.94, QED 0.71
Compound (SMILES): c1cc(-c2nn(C3CCNCC3)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: OAHNTYYIALLVPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.47, ALogP 3.83, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): CN1CCC(n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)CC1
InChIKey: BXUHJRIRASLBOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.5, ALogP 4.17, HBA 5, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): c1cc(-c2nn(C3CC4CCC(C3)N4)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: IUXJVYUKPTXHGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 408.51, ALogP 4.36, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): c1cc(-c2nn(C3CCCNC3)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: CVSUPQHIXALXEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 382.47, ALogP 3.83, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): c1cc(-c2nn(C3CCCNCC3)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: OQMXCWUUGNUFSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 396.5, ALogP 4.22, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): N[C@H]1CC[C@H](n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)CC1
InChIKey: IITDRWYWCOFDCY-MXVIHJGJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 396.5, ALogP 4.35, HBA 5, HBD 2, PSA 85.41, QED 0.47
Compound (SMILES): N[C@H]1CC[C@@H](n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)CC1
InChIKey: IITDRWYWCOFDCY-BGYRXZFFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.5, ALogP 4.35, HBA 5, HBD 2, PSA 85.41, QED 0.47
Compound (SMILES): CNCCn1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: KGIWTSNDMWSYJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 356.43, ALogP 3.13, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): O[C@@H]1CCC[C@H](n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)C1
InChIKey: VKTWVYJAUHKWAJ-VQTJNVASSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.48, ALogP 4.38, HBA 5, HBD 2, PSA 79.62, QED 0.47
Compound (SMILES): c1ccc(-n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)cc1
InChIKey: WQOHCLXKZOFZAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 375.44, ALogP 4.9, HBA 4, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): O[C@@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: RLQVFZWNEHNDCB-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 398.47, ALogP 2.8, HBA 6, HBD 3, PSA 91.65, QED 0.43
Compound (SMILES): c1cc(-c2nn(C3CC4COCC(C3)N4)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: YEEFQERYHQOGGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.51, ALogP 3.6, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): F[C@@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): F[C@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-LEWJYISDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): F[C@H]1CCNC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: KJKYPFOPJLZNBB-LEWJYISDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): F[C@H]1CNCC[C@@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(Cl)cc2OC)cc1)C(=O)O
InChIKey: URSICMCCELQDGV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 438.97, ALogP 5.93, HBA 5, HBD 1, PSA 64.99, QED 0.31
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc3c2CCCC3)cc1)C(=O)OCC
InChIKey: QXGDTPBHDMFVCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.65, ALogP 6.63, HBA 5, HBD 0, PSA 44.76, QED 0.19
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)OCC
InChIKey: AAMWMZKKZMJUOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.65, ALogP 7.42, HBA 5, HBD 0, PSA 44.76, QED 0.14
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)OCC
InChIKey: FFSHRRMQIQKVCO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.6, ALogP 6.3, HBA 6, HBD 0, PSA 57.65, QED 0.17
Compound (SMILES): CCCCCCCCCCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: GVTGDBTYJPVPID-AVJIWAAKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of purified Bacillus subtilis MraY assessed as incorporation of MurNAc-[14C]pentapeptide into lipid 1 after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 616.71, ALogP -1.09, HBA 13, HBD 8, PSA 238.82, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RRTIONDZEJYWBN-VDXVSALRSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of purified Bacillus subtilis MraY assessed as incorporation of MurNAc-[14C]pentapeptide into lipid 1 after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 915.96, ALogP -6.31, HBA 18, HBD 16, PSA 423.36, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RRTIONDZEJYWBN-QIPPTGISSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of purified Bacillus subtilis MraY assessed as incorporation of MurNAc-[14C]pentapeptide into lipid 1 after 30 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 915.96, ALogP -6.31, HBA 18, HBD 16, PSA 423.36, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]1CCNC(=N)N1)C(=O)NCCCN[C@H](C(=O)O)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: JJBWEBWBMNYISO-VGCNZUSJSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of purified Bacillus subtilis MraY assessed as incorporation of MurNAc-[14C]pentapeptide into lipid 1 after 30 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1070.25