lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: KCEWOOVCWCPFCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.41, ALogP 2.45, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccccc2)CC1
InChIKey: FHFZPUAWDJVXHA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.48, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)nc(C2CC2)c1
InChIKey: BRFMQRSCKIRUOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.45, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CC1CC1c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: XYODCNMGJSSDON-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 436.49, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3(C)C)n2)(c2ccc(F)cc2)CC1
InChIKey: YOMVEBVDIFROPG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.52, ALogP 5.93, HBA 3, HBD 0, PSA 25.36, QED 0.51
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3(F)CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: UTEKOQDHDIGPGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.46, ALogP 5.38, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3(F)CC3)n2)(c2ccccc2)CC1
InChIKey: SQUYFZZDIQUCSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.47, ALogP 5.24, HBA 3, HBD 0, PSA 25.36, QED 0.6
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CCCC3)n2)(c2ccc(F)cc2)CC1
InChIKey: NJZXZKUKBCWTCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.52, ALogP 6.08, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1CCC(COCc2cc(C3CC3)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: ZXJAVJMFMHDNOW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 394.53, ALogP 5.16, HBA 3, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): CN1CCC(COCc2cc(C#N)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: DTQNTNJTPOGBBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 379.48, ALogP 4.15, HBA 4, HBD 0, PSA 49.15, QED 0.76
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(Cl)cc2)CC1
InChIKey: MPSBRZBCWQGWFI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 438.92, ALogP 5.81, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2cccc(Cl)c2)CC1
InChIKey: PZNXMYGCDJHLCM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 438.92, ALogP 5.81, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2cccc(F)c2)CC1
InChIKey: GRIDHXFOQBIQKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.47, ALogP 5.3, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): CN1CCC(COCc2cc(Cl)cc(C(F)(F)F)n2)(c2ccccc2)CC1
InChIKey: JAMXUJZOSFCSDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 398.86, ALogP 4.93, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CN(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCNCC2)n1
InChIKey: GYCNKTJLOQCTEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.44, ALogP 4.14, HBA 4, HBD 1, PSA 37.39, QED 0.73
Compound (SMILES): CCN(CC)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KTODEUPKAOVPQF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.52, ALogP 5.27, HBA 4, HBD 0, PSA 28.6, QED 0.51
Compound (SMILES): CCNc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: MQERJZPDBKDRIH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 425.47, ALogP 4.85, HBA 4, HBD 1, PSA 37.39, QED 0.64
Compound (SMILES): CCC(CC)Nc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: CNYOMHXOSOLHBL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 467.55, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.46
Compound (SMILES): CCN(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: VBHDCLIXKVHTRP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 439.5, ALogP 4.88, HBA 4, HBD 0, PSA 28.6, QED 0.58
Compound (SMILES): CC(C)CN(CC(C)C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: HCFNCEYBYZIOAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 509.63, ALogP 6.54, HBA 4, HBD 0, PSA 28.6, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)nc(N2CCCC2)c1
InChIKey: CFFZZZKWGRQTNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.49, ALogP 4.54, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCCC3)n2)(c2ccccc2)CC1
InChIKey: JOTAAZWGDRXATN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 433.52, ALogP 4.88, HBA 4, HBD 0, PSA 28.6, QED 0.65
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC4CC43)n2)(c2ccc(F)cc2)CC1
InChIKey: MZXMDLGAXKNSBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.52, ALogP 5.02, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CC=CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: QXVKDIRFPUDMDU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 449.49, ALogP 4.8, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC(C#N)C3)n2)(c2ccc(F)cc2)CC1
InChIKey: BEZICALLUMKYOA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 476.52, ALogP 4.77, HBA 5, HBD 0, PSA 52.39, QED 0.56
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CCNCC3)n2)CC1
InChIKey: YXYOQVJTKQKSTM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.53, ALogP 3.69, HBA 5, HBD 1, PSA 40.63, QED 0.73
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCC(C#N)CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: SPLKTVKAAPXPPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490.55, ALogP 5.16, HBA 5, HBD 0, PSA 52.39, QED 0.52
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)ccn2)(c2ccc(F)cc2)CC1
InChIKey: SIPOLHQPOKEDPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 382.4, ALogP 4.42, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C#N)n2)(c2ccccc2)CC1
InChIKey: CQJXBNDZWCFOLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 389.42, ALogP 4.15, HBA 4, HBD 0, PSA 49.15, QED 0.77
Compound (SMILES): COc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: IGNGDXXVFAEFPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 412.43, ALogP 4.43, HBA 4, HBD 0, PSA 34.59, QED 0.66
Compound (SMILES): CC(C)c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: MYMSTILLVFBSHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 424.48, ALogP 5.54, HBA 3, HBD 0, PSA 25.36, QED 0.57
Compound (SMILES): CC(C)Cc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: BNDYWUDBYSQRPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 438.51, ALogP 5.62, HBA 3, HBD 0, PSA 25.36, QED 0.53
Compound (SMILES): C/C=C/c1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KKAOSLVZYZWJBY-ONEGZZNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.47, ALogP 5.45, HBA 3, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): CC(C)=Cc1cc(C(F)(F)F)cc(COCC2(c3ccc(F)cc3)CCN(C)CC2)n1
InChIKey: KIMCCCOLDQMMTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 436.49, ALogP 5.84, HBA 3, HBD 0, PSA 25.36, QED 0.53
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(F)cc2)CC1
InChIKey: IATCLJLCYDIURR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.47, ALogP 5.3, HBA 3, HBD 0, PSA 25.36, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: WWDAJXARVJHRBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 383.84, ALogP 5.2, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): FC(F)(F)c1cc(Cl)nc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: YHYTXVOKAVQKLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.83, ALogP 4.59, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2)CC1
InChIKey: XBRNPBHKYYHMKE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.86, ALogP 4.93, HBA 3, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(Cl)cc2)CC1
InChIKey: BVALXLKHALQQPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 433.3, ALogP 5.59, HBA 3, HBD 0, PSA 25.36, QED 0.58
Compound (SMILES): Fc1ccc(C2(COCc3cc(C(F)(F)F)cc(Cl)n3)CCNCC2)cc1
InChIKey: APJYAVYSAZEVQB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.82, ALogP 4.73, HBA 3, HBD 1, PSA 34.15, QED 0.58
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccc(F)cc2)CC1
InChIKey: IWZSETOJTMHNIP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.85, ALogP 5.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1CCC(COCc2cc(C(F)(F)F)cc(Cl)n2)(c2ccccc2F)CC1
InChIKey: YYRRLEKGQAPWHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 416.85, ALogP 5.07, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): Brc1cncc(COCC2(c3ccccc3)CCNCC2)c1
InChIKey: VVOGLOJOGOEZPO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.28, ALogP 3.68, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CN1CCC(COCc2cncc(Br)c2)(c2ccccc2)CC1
InChIKey: DNYAHFKJMPYBQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.31, ALogP 4.02, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): Clc1cc(COCC2(c3ccccc3)CCNCC2)cc(Cl)n1
InChIKey: MVKSYUFMIAFXLU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 351.28, ALogP 4.23, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(Cl)cc(COCC2(c3ccccc3)CCNCC2)n1
InChIKey: ZSOOJAUDBXFRSU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.83, ALogP 4.59, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1ccncn1
InChIKey: JZWVHHDTNCGMIX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.51, ALogP 2.51, HBA 8, HBD 2, PSA 87.45, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(-c2ccccc2)cc1
InChIKey: IAWZHJKLBJQAIY-FYJGNVAPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 332.36, ALogP 3.53, HBA 4, HBD 3, PSA 81.92, QED 0.5
Compound (SMILES): COc1c(Br)cc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)c(O)c1Br
InChIKey: QFZFGFOVLRNMCW-WYMPLXKRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 504.18, ALogP 5.36, HBA 4, HBD 2, PSA 70.92, QED 0.36
Compound (SMILES): COc1c(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc(Br)c(O)c1Br
InChIKey: MSOSIOKRAPFQTP-WYMPLXKRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 504.18, ALogP 5.36, HBA 4, HBD 2, PSA 70.92, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccco2)cc1
InChIKey: PUKDSXLAOUNMEU-ZVBGSRNCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 480.11, ALogP 4.65, HBA 5, HBD 3, PSA 95.06, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccncc2)cc1
InChIKey: VLDWCHYJSFJMFM-AUEPDCJTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.14, ALogP 4.45, HBA 5, HBD 3, PSA 94.81, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2cccnc2)cc1
InChIKey: AJNNBLCBRLEXNQ-AUEPDCJTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.14, ALogP 4.45, HBA 5, HBD 3, PSA 94.81, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccccn2)cc1
InChIKey: MGRZSOWPGNGIBS-AUEPDCJTSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 491.14, ALogP 4.45, HBA 5, HBD 3, PSA 94.81, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1
InChIKey: SAXRFUUWLACAMK-CNHKJKLMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.08, ALogP 3.7, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(C(F)(F)F)cc1
InChIKey: VLGVJBJDORIVIK-AERZKKPOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 482.05, ALogP 4.41, HBA 4, HBD 3, PSA 81.92, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2ncccc2c1
InChIKey: DNDRADQJEOMFPB-ODCIPOBUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 465.1, ALogP 3.93, HBA 5, HBD 3, PSA 94.81, QED 0.4
Compound (SMILES): COc1c(/C=N/NC(=O)c2ccc3cc(Br)ccc3c2)cc(Br)c(O)c1Br
InChIKey: JVXYYUAMAWHCIQ-NUGSKGIGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 557.04, ALogP 5.61, HBA 4, HBD 2, PSA 70.92, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc2cc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3O)ccc2c1
InChIKey: PFTQQCXAHIMIQE-LSFURLLWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 542.21, ALogP 3.94, HBA 6, HBD 3, PSA 116.06, QED 0.34
Compound (SMILES): N#Cc1ccc2cc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3O)ccc2c1
InChIKey: YUSIFTCGCIPRJO-NUGSKGIGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.12, ALogP 4.41, HBA 5, HBD 3, PSA 105.71, QED 0.37
Compound (SMILES): COc1ccc2cc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3O)ccc2c1
InChIKey: JJSQZCPXAVEIHZ-LSFURLLWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 494.14, ALogP 4.55, HBA 5, HBD 3, PSA 91.15, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(-c3ccco3)ccc2c1
InChIKey: KQFKGUQYFLJUBQ-OPEKNORGSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 530.17, ALogP 5.8, HBA 5, HBD 3, PSA 95.06, QED 0.23
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(-c3ccccc3)ccc2c1
InChIKey: LIFPTBIRAUNVPW-UVHMKAGCSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of N-terminal His6-tagged SIRT3 (118 to 399 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 540.21, ALogP 6.21, HBA 4, HBD 3, PSA 81.92, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccccc2C(F)(F)F)cc1
InChIKey: JQGUIBIVXJDNKW-YPXUMCKCSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 558.15, ALogP 6.07, HBA 4, HBD 3, PSA 81.92, QED 0.27
Compound (SMILES): N#Cc1ccc(O)c(-c2ccc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3O)cc2)c1
InChIKey: CEIJCHISBRPNKT-KIBLKLHPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 531.16, ALogP 4.63, HBA 6, HBD 4, PSA 125.94, QED 0.29
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: CNUMKEJVHUETIG-PGGKNCGUSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 534.16, ALogP 4.78, HBA 6, HBD 3, PSA 100.38, QED 0.33
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(-c2ccccc2)c1
InChIKey: WGURLSBABPNOFC-FOKLQQMPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Activation of N-terminal His6-tagged SIRT1 (156 to 664 amino acid residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using ac-RHKKac-AMC as substrate after 45 mins by fluorometric analysis
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 490.15, ALogP 5.05, HBA 4, HBD 3, PSA 81.92, QED 0.35
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIKey: ZIJCEYWPASOHCN-AZEXKZARSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.59, ALogP 4.35, HBA 5, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIKey: ZRJOVYPUBHQEES-HZRISEJCSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.61, ALogP 4.43, HBA 5, HBD 2, PSA 83.83, QED 0.48
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: HBGSAORKQHKGPY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Displacement of [3H]-prazosin from alpha1B adrenergic receptor in Wistar rat liver membrane after 45 mins by liquid scintillation counting
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 368.87, ALogP 3.55, HBA 5, HBD 1, PSA 44.53, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CC(C)CC(C)C2)cc1
InChIKey: PHVKEPWPEVNNRD-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 435.56, ALogP 5.4, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): CCC1CCCCN1C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: CALFSGSUDFWDAW-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.56, ALogP 5.69, HBA 4, HBD 0, PSA 48, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(Cl)CC2)cc1
InChIKey: CWGPKADKUXFWDR-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 441.96, ALogP 5.13, HBA 4, HBD 0, PSA 48, QED 0.34
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: BZFRYEZCJXGWLX-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 483.61, ALogP 6.3, HBA 4, HBD 0, PSA 48, QED 0.28
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCN(C)CC2)cc1
InChIKey: IFGXBKHMKNMZBN-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 422.53, ALogP 3.67, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCOCC2)cc1
InChIKey: AEHFELLNMGPWMT-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 409.48, ALogP 3.75, HBA 5, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCSCC2)cc1
InChIKey: KLFIASJIUCZZHS-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 425.55, ALogP 4.47, HBA 5, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCCC2)cc1
InChIKey: FFAKYUWCCVGJAA-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.48, ALogP 4.52, HBA 4, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)O)cc1
InChIKey: SDMRJNBPRQDSQT-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.38, ALogP 3.98, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCl)cc1
InChIKey: SKQVPMRXOSQJMV-QPABKMLOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 401.89, ALogP 4.25, HBA 4, HBD 1, PSA 56.79, QED 0.39
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCCl)cc1
InChIKey: UEQVBBOKBRZCIM-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.92, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.27
Compound (SMILES): C#CCNC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: NGNCYKYEUMTPQX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC(C)C)cc1
InChIKey: RFYXXAAUMNFXQX-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.47, ALogP 4.42, HBA 4, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC(C)(C)C)cc1
InChIKey: VBLBQHGFEISSNF-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.54
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCC(C)C)cc1
InChIKey: JVYPRVCGLVRVIB-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 395.5, ALogP 4.67, HBA 4, HBD 1, PSA 56.79, QED 0.5
Compound (SMILES): CCC(C)NC(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: HCULCUJLAIRGMI-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.5, ALogP 4.81, HBA 4, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC2CC2)cc1
InChIKey: YTNZISQQBNNUST-RTYMFESYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.46, ALogP 4.17, HBA 4, HBD 1, PSA 56.79, QED 0.55
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NC2CCCCC2)cc1
InChIKey: JSAKVNVQUTZKNO-JDHQLRNLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.54, ALogP 5.34, HBA 4, HBD 1, PSA 56.79, QED 0.46
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCc2ccco2)cc1
InChIKey: MFMFPPBXXOYIFD-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 419.48, ALogP 4.81, HBA 5, HBD 1, PSA 69.93, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)NCCCN2CCOCC2)cc1
InChIKey: OGXCWQYJRFVEAM-CQYWEGEGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 466.58, ALogP 3.73, HBA 6, HBD 1, PSA 69.26, QED 0.31
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: NKZWEPFMZIHOQD-CDITWBNYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 505.57, ALogP 5.56, HBA 7, HBD 1, PSA 84.48, QED 0.27
Compound (SMILES): COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N(C)C)cc1
InChIKey: XVYVJUKUAYSJOQ-UXKPLKHMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.45, ALogP 3.98, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): CCN(CC)C(=O)/C=C/c1c(/C=C/c2ccc(OC)cc2)cc(OC)cc1OC
InChIKey: GLTSCFJBOXOMNB-IIXCLMFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2 in mouse RAW264.7 cells assessed as decrease in LPS-induced PGE2 production
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.5, ALogP 4.76, HBA 4, HBD 0, PSA 48, QED 0.45
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: XVDREQKBSGNPOB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.22, ALogP 6.84, HBA 3, HBD 2, PSA 63.25, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: BRAQTBZPTCUHQV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.36, ALogP 5.21, HBA 3, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cccnc1Oc1cccc(C(F)(F)F)c1
InChIKey: ZTDAZXXVEMMCAF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.39, ALogP 5.26, HBA 3, HBD 2, PSA 63.25, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1ccccc1
InChIKey: LVSOMLMIARRGEY-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.32, ALogP 4.8, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: WCATWSGWQNSJND-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.43, ALogP 6.09, HBA 3, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CC(C)(C)c1cccc(Oc2ncccc2NC(=O)Nc2ccc(F)cc2F)c1
InChIKey: GEPPMNPCOUPBIN-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.43, ALogP 6.09, HBA 3, HBD 2, PSA 63.25, QED 0.56
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: COTGAORQPUSNAQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 383.4, ALogP 5.92, HBA 3, HBD 2, PSA 63.25, QED 0.57
Compound (SMILES): CCc1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: SBMVKIALGJUPLA-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.37, ALogP 5.36, HBA 3, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1ccccc1C(F)(F)F
InChIKey: QBWNWCDHNXJLSG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.31, ALogP 5.81, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1ccc(C(F)(F)F)cc1
InChIKey: KGSRGGUIYFHPAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.31, ALogP 5.81, HBA 3, HBD 2, PSA 63.25, QED 0.53
Compound (SMILES): Cc1ccc(Oc2ncccc2NC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: QVTCBAKYUQZOHB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.34, ALogP 5.1, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: AMCMFGQXEMTEHT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.47, ALogP 6.12, HBA 3, HBD 2, PSA 63.25, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
InChIKey: VZYJPMFMCIMJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of human P2Y14 receptor
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 391.54, ALogP 6.48, HBA 3, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Nc2ccccc2C(C)(C)C)cc1
InChIKey: KGQIAZYULDLPSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 374.49, ALogP 6.08, HBA 3, HBD 3, PSA 66.05, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2N(C)c2ccccc2C(C)(C)C)cc1
InChIKey: ALIUHWLCEJCTQS-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y1 receptor transfected in HEK293 cells assessed as residual [beta-33P] bound to plate after 1 hr by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.52, ALogP 6.1, HBA 3, HBD 2, PSA 57.26, QED 0.57
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AHFLGPTXSIRAQK-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.44, ALogP 6.71, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: CBLLHAMJWDFKBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of human P2Y14 receptor
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 417.55, ALogP 7.11, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: PRPFBJLQOIBXJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of human P2Y14 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 403.53, ALogP 6.94, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WUEURVOTFFPCAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of human P2Y14 receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 431.41, ALogP 6.54, HBA 4, HBD 2, PSA 72.48, QED 0.46