lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=C(N2CCOCC2)CC(c2ccccc2)C1
InChIKey: VLZQFDDJCCNSCZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.33, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)/C=C/N1CCOCC1
InChIKey: NKZLOANARKJCOK-BLHCBFLLSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.31, ALogP 2.11, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1
InChIKey: YOLKEKNTCBWPSD-VOMDNODZSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans RmtA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.15, ALogP 5.84, HBA 3, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): N[C@H]1CN(CCc2ccncc2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: SZNYUJLXEGPMTB-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 349.36, ALogP 2.38, HBA 3, HBD 1, PSA 59.22, QED 0.86
Compound (SMILES): O=c1cc(N2CCOCC2)cc(-c2ccccc2)o1
InChIKey: VKOGCIIARBRLEC-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 257.29, ALogP 2.14, HBA 4, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(N3CCOCC3)cc(=O)o2)cc1
InChIKey: PRPSUNXAZLZCBS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.31, ALogP 2.15, HBA 5, HBD 0, PSA 51.91, QED 0.87
Compound (SMILES): O=c1cc(N2CCOCC2)cc(-c2ccc(Cl)cc2)o1
InChIKey: QAPAFHWHAZOAOB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 291.73, ALogP 2.8, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): N[C@H]1CN(CCc2ccc3c(c2)OCO3)C(=O)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: DIRIFWIKLRTNMB-DYVFJYSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.38, ALogP 2.72, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(N3CCOCC3)cc(=O)o2)cc1
InChIKey: PXSUGMULDVUMBB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 313.4, ALogP 3.44, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): Cc1cc(=O)cc(N2CCCC2)s1
InChIKey: NWESVCFPIZMMSF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.29, ALogP 2.02, HBA 3, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1cc(=O)cc(N2CCOCC2)s1
InChIKey: QFOTYEDHUUMSRM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.29, ALogP 1.25, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cc1cc(=O)cc(N2CCSCC2)s1
InChIKey: ULAPNRKFCYVITE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.35, ALogP 1.97, HBA 4, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): COC(=O)CC1CON=C1c1ccc(O)cc1
InChIKey: HDOYTFHLBBWCPK-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 235.24, ALogP 1.31, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CN/N=C/c1ccc(O)cc1
InChIKey: RTVJTQRFSDCDEN-UXBLZVDNSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity by spectrophotometric assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 150.18, ALogP 0.95, HBA 3, HBD 2, PSA 44.62, QED 0.49
Compound (SMILES): O=c1cc(-c2cccs2)oc(N2CCOCC2)c1
InChIKey: MEBJAUWWCSKYMY-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 263.32, ALogP 2.2, HBA 5, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): O=c1cc(-c2ccsc2)oc(N2CCOCC2)c1
InChIKey: LICYALMZYZNUAP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.32, ALogP 2.2, HBA 5, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): O=c1cc(-c2ccco2)oc(N2CCOCC2)c1
InChIKey: AHAIOLWQJGMAQA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.25, ALogP 1.74, HBA 5, HBD 0, PSA 55.82, QED 0.81
Compound (SMILES): O=Cc1sccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: MRKOHWNNDFLKKM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 291.33, ALogP 2.02, HBA 6, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): CC(=O)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)s1
InChIKey: QCTFBHUNXGTZBD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 2.41, HBA 6, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): O=c1cc(-c2ccc3[nH]ccc3c2)oc(N2CCOCC2)c1
InChIKey: AWODDYAKSFDGCI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.33, ALogP 2.62, HBA 4, HBD 1, PSA 58.47, QED 0.79
Compound (SMILES): O=c1cc(-c2csc3ccccc23)oc(N2CCOCC2)c1
InChIKey: OHDSUVFBAQUPBM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(-c2cc3ccccc3s2)oc(N2CCOCC2)c1
InChIKey: PNTHQTGJVXEBNI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(-c2cc3ccccc3o2)oc(N2CCOCC2)c1
InChIKey: FFDIMOCTDZWGJB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.31, ALogP 2.89, HBA 5, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(-c2cccc3ccccc23)oc(N2CCOCC2)c1
InChIKey: VSXKSTFHVOSHSV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc3ccccc3c2)oc(N2CCOCC2)c1
InChIKey: FNMVAZNGFWLDOQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c2ccccc12
InChIKey: NTNWMKZFNSPZSP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.38, ALogP 3.61, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)oc(N2CCOCC2)c1
InChIKey: ZJOMZZQTJIYOSC-VOTSOKGWSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 283.33, ALogP 2.65, HBA 4, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): O=c1cc(-c2ccccc2C(F)(F)F)oc(N2CCOCC2)c1
InChIKey: UOLLQCUFJVRTEB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.29, ALogP 3.16, HBA 4, HBD 0, PSA 42.68, QED 0.85
Compound (SMILES): Nc1ccccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: SGCZGVONFZVNLU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 272.3, ALogP 1.73, HBA 5, HBD 1, PSA 68.7, QED 0.84
Compound (SMILES): O=Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c2ccccc12
InChIKey: CMSOIWCOJOCLLQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.36, ALogP 3.11, HBA 5, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: FXWMYWWDFVNVOA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 372.42, ALogP 3.49, HBA 6, HBD 1, PSA 81.01, QED 0.89
Compound (SMILES): O=C(Nc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1)OCc1ccccc1
InChIKey: UYFSNCXAHVBFRI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.44, ALogP 3.89, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): O=c1cc(-c2cccc3cccnc23)oc(N2CCOCC2)c1
InChIKey: GJFZIARIYRYNDJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.34, ALogP 2.69, HBA 5, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): N#Cc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: IBXUISQIAHYEGD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 282.3, ALogP 2.02, HBA 5, HBD 0, PSA 66.47, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: GGAAWYRRMFPEHA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.3, ALogP 2.02, HBA 5, HBD 0, PSA 66.47, QED 0.84
Compound (SMILES): O=c1cc(-c2cccc(OC(F)(F)F)c2)oc(N2CCOCC2)c1
InChIKey: JPLBUPJVHSQCHM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 341.29, ALogP 3.04, HBA 5, HBD 0, PSA 51.91, QED 0.86
Compound (SMILES): O=c1cc(-c2cccc3c2oc2ccccc23)oc(N2CCOCC2)c1
InChIKey: YREPYLIFIQVESI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.37, ALogP 4.04, HBA 5, HBD 0, PSA 55.82, QED 0.55
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1
InChIKey: XRKYMMUGXMWDAO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 395.51, ALogP 4.76, HBA 6, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): O=c1cc(-c2ccc(OC(F)(F)F)cc2)oc(N2CCOCC2)c1
InChIKey: SLTOCNIDNJVXOE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 341.29, ALogP 3.04, HBA 5, HBD 0, PSA 51.91, QED 0.86
Compound (SMILES): O=c1cc(-c2ccccc2OCc2ccccc2)oc(N2CCOCC2)c1
InChIKey: WTBJFFHLMLEZKK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 363.41, ALogP 3.72, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): O=c1cc(-c2cccc(OCc3ccccc3)c2)oc(N2CCOCC2)c1
InChIKey: NQVXBNYJXVKZBA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.41, ALogP 3.72, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc(N2CCOCC2)c1
InChIKey: QEXYPSGIECCYPS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.41, ALogP 3.72, HBA 5, HBD 0, PSA 51.91, QED 0.69
Compound (SMILES): CC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: MUGFHNCVHGYLEQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 299.33, ALogP 2.35, HBA 5, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): O=Cc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: JXTKUJIDCHLXDV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.3, ALogP 1.96, HBA 5, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): O=C(O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: DIBMCWVULMJJDM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.3, ALogP 1.84, HBA 5, HBD 1, PSA 79.98, QED 0.93
Compound (SMILES): COC(=O)c1ccccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIKey: NOHUBHMKBHQSCG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 315.33, ALogP 1.93, HBA 6, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): COC(=O)c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: HPDCYDAYQUYXPR-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 315.33, ALogP 1.93, HBA 6, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): O=C(OCc1ccccc1)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: JTKPYFIRSCGPQI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.42, ALogP 3.5, HBA 6, HBD 0, PSA 68.98, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(-c3ccccc3)cc2)oc(N2CCOCC2)c1
InChIKey: MIZPDLBPZZKHCN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.39, ALogP 3.81, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): COC(=O)c1ccc(-c2cc(=O)cc(N3CCOCC3)o2)c(N)c1
InChIKey: KALAKFDLSMBUAE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.34, ALogP 1.51, HBA 7, HBD 1, PSA 95, QED 0.67
Compound (SMILES): CC(=O)OCc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: GVEJRRAICRHTRI-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.35, ALogP 2.21, HBA 6, HBD 0, PSA 68.98, QED 0.8
Compound (SMILES): COC(=O)/C=C/c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: MROMPAMABKXBMM-AATRIKPKSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.36, ALogP 2.33, HBA 6, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1
InChIKey: LWQQMGLMPDYEQS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 416.43, ALogP 2.94, HBA 6, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
InChIKey: PRXXSUSEEXXFEB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in HeLa cell nuclear extracts
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.43, ALogP 2.94, HBA 6, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CCCN(CC(O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1
InChIKey: MPXNGMKBHHFOKP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1686 nM (pChEMBL 5.769999980926514)
Descriptors: MW 445.56, ALogP 4.79, HBA 4, HBD 1, PSA 66.84, QED 0.41
Compound (SMILES): CC(=O)c1cc(C)ccc1OCC(O)CN1CCN(c2ccccc2C)CC1
InChIKey: KOOOVULVDNTNLZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CC(=O)c1cc(C(C)=O)c(OCC(O)CN2CCN(c3ccccc3C)CC2)cc1C
InChIKey: JHSQRVVTVSSMCS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.54, ALogP 3.27, HBA 6, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCCCN1CCCCC1
InChIKey: CFJGQDRBFABZBD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 407.6, ALogP 6.32, HBA 3, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCCCCN1CCCCC1
InChIKey: ZDWCABHCFJEQGX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 421.63, ALogP 6.71, HBA 3, HBD 0, PSA 29.54, QED 0.25
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(c2ccccc2C)CC1
InChIKey: UIAYDSCNHJXXHY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CC(=O)c1ccc(C)cc1OCC(O)CN1CCN(c2ccccc2C)CC1
InChIKey: WRLCVPSRZYMWMM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): COC(CCC1=CCCC=C1)c1ccccc1OCC(O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: RLRJPAMIDWEUSL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 511.71, ALogP 6.98, HBA 4, HBD 2, PSA 50.72, QED 0.22
Compound (SMILES): CC(=O)c1cc(Cl)c(Cl)cc1OCC(O)CN1CCN(c2ccccc2C)CC1
InChIKey: RXCACFKQTYARPO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.37, ALogP 4.07, HBA 5, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CCc2ccc(N(C)C)cc2)c(OCC(O)CN2CCN(c3ccccc3C)CC2)c1
InChIKey: GKSSPUKWZUWPCQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 531.7, ALogP 4.45, HBA 7, HBD 1, PSA 65.48, QED 0.35
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](SC(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIKey: XSCZRVUQXBBTRO-GYCZXHFISA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human cPLA2 alpha by GLU micelle assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 849.98, ALogP 9.26, HBA 7, HBD 2, PSA 112.65, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: DNKYDHSONDSTNJ-ZSMRZPGRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Agonist activity at human CGRP1 expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3791.39
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: JDHYTLQRORSYBS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.59, ALogP 3.7, HBA 5, HBD 1, PSA 70.08, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OCC(O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: VPBXCBOBPMBDNR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 403.52, ALogP 4.44, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2cccc(C(=O)CCc3ccccc3)c2)CC1
InChIKey: SQAMLCUZFXAOIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): c1ccc(CCc2c(CCN3CCCCC3)oc3ccccc23)cc1
InChIKey: QLOZPGUYIBBWAL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 333.48, ALogP 5.25, HBA 2, HBD 0, PSA 16.38, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN(C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: DUYYJZWJGLQXPZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 631.82, ALogP 9.12, HBA 4, HBD 1, PSA 49.77, QED 0.11
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OCC(O)CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: FRNYASPHBUKIKS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.65, ALogP 6.05, HBA 4, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3cccc(C(=O)CCc4ccccc4)c3)CC2)c1C
InChIKey: ASNAPVUCVQMNNL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): CCCNC[C@H](O)c1oc2ccccc2c1CCc1ccccc1
InChIKey: XPEXCFSBFPOSQR-IBGZPJMESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.44, ALogP 4.25, HBA 3, HBD 2, PSA 45.4, QED 0.61
Compound (SMILES): CCCNC[C@@H](O)c1oc2ccccc2c1CCc1ccccc1
InChIKey: XPEXCFSBFPOSQR-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.44, ALogP 4.25, HBA 3, HBD 2, PSA 45.4, QED 0.61
Compound (SMILES): CC(C)C(NCC(O)COc1ccccc1C(=O)CCc1ccccc1)c1ccccc1
InChIKey: IMSAUJVBNBXQTC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.58, ALogP 5.23, HBA 4, HBD 2, PSA 58.56, QED 0.39
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CNC(c1ccccc1)C1CCCCC1
InChIKey: ZOYKEAZXWHUXDZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 471.64, ALogP 6.15, HBA 4, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OCC(O)CN2CCOCC2)c1
InChIKey: OPTCSGCPBTURPY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 3475 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.46, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OCC(O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: KCGHIRCECWCQOC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.65, ALogP 6.05, HBA 4, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(Cc2ccccc2)CC1
InChIKey: SLRJADSWYSEKOR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 457.61, ALogP 5.2, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2cc(Cl)c(Cl)cc2C(=O)CCc2ccccc2)CC1
InChIKey: QDIPNTFLYXEGQD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.49, ALogP 5.68, HBA 5, HBD 1, PSA 53.01, QED 0.34
Compound (SMILES): CC(=O)c1cc(C)ccc1OCC(O)CN1CCCCC1
InChIKey: BWIVBLTUXMTZPN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 291.39, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CC(C)OC(CCc1ccccc1)c1ccccc1OCC(O)CN1CCCCC1
InChIKey: GMKIJWJMLADROB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.59, ALogP 5.01, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): CC1Cc2cccc(OCC(O)CN3CCCCC3)c2C1=O
InChIKey: YFQWLKUHQPTVJL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 9684 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.4, ALogP 2.29, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CC(C)(C)C(NCC(O)COc1ccccc1C(=O)CCc1ccccc1)c1ccccc1
InChIKey: NXLSPYIPMYWKMG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 445.6, ALogP 5.62, HBA 4, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCC(Cc2ccccc2)CC1
InChIKey: CYURWTUTRZNZFG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.49, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): O=C1CCc2c(OCC(O)CN3CCCCC3)cccc21
InChIKey: SESZDMBIMAFNPN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.38, ALogP 2.04, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): O=C1c2c(cccc2OCC(O)CN2CCCCC2)CC1Cc1ccccc1
InChIKey: FZKYLFTXGOKOLE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against Zea mays CK2alpha
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1Cl
InChIKey: MKOFABQFNUCNTD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV 1b BK NS5B polymerase by primer/template-directed transcription assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.09, ALogP 5.78, HBA 10, HBD 1, PSA 108.07, QED 0.34
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2ccccc2C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: RQGATCKDMKOCAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.05, ALogP 5.03, HBA 5, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): O=C1c2cccc(OCC(O)CN3CCCCC3)c2CC1Cc1ccccc1
InChIKey: DITMQNKAIRJEEF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3cccc4c3C(=O)C(Cc3ccccc3)C4)CC2)c(C)c1
InChIKey: GRSVKUQNILOHQT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.64, ALogP 4.46, HBA 5, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): Cc1ccc(CCC(=O)c2ccccc2OCC(O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: XZQUTKGLNDRNRU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): COc1ccc(CCC(=O)c2ccccc2OCC(O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: VCPQHBLOQNAZDS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.63, ALogP 4.38, HBA 6, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): CCOC(=O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: KREHSKXRGYMFAJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 23180 nM (pChEMBL 4.630000114440918)
Descriptors: MW 312.37, ALogP 3.44, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)c(Cl)c1
InChIKey: JMAGRGYNUBAGRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 592.93, ALogP 5.09, HBA 7, HBD 2, PSA 119.97, QED 0.29
Compound (SMILES): CC(=O)OC(COc1ccccc1C(=O)CCc1ccccc1)CN1CCCCC1
InChIKey: KYLIMYBWENAMDS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.53, ALogP 4.3, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: KQZDGQRWGREOJP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: SEGPGDHIBPENAA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2ccc(Cl)cc2C(=O)CCc2ccccc2)CC1
InChIKey: VAKXBTPVRFKFJG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.05, ALogP 5.03, HBA 5, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1
InChIKey: SBMCCHBYCKTJRR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 488.63, ALogP 4.38, HBA 6, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): CC(=O)c1cccc(OCC(=O)CN2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: RMIBLBJEXXSICP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.49, ALogP 3.28, HBA 5, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): O=C(C1Oc2ccccc2C1CCc1ccccc1)N1CCCCC1
InChIKey: LHEBGDMFEHYIPS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 6658 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.45, ALogP 4.18, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)Cc1ccccc1)C(C)C)C(C)C
InChIKey: LGHSQOCGTJHDIL-UTXLBGCNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine from human muscarinic M3 receptor expressed in CHOK1 cells
Measurement: Ki = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1964.34
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCN1CCCCC1
InChIKey: VWIRIWQVMWVRCA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.49, ALogP 4.76, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): Cc1ccc(OCC(O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1
InChIKey: JEEAPPYCETWERX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CNc1ccc(C(F)(F)F)cc1
InChIKey: WKKIOKWFNZYJJO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 443.47, ALogP 5.37, HBA 4, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): c1ccc(CCC2c3ccccc3OC2CN2CCCCC2)cc1
InChIKey: GARPLAIHIRVBJF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 321.46, ALogP 4.65, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC1c2ccccc2OC1CN1CCCCC1
InChIKey: MMYNKGGNYCLPKO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 48920 nM (pChEMBL 4.309999942779541)
Descriptors: MW 231.34, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(=O)c1cccc(OCC(O)CN2CCN(c3ccccc3C)CC2)c1
InChIKey: CHFFKXISONCMED-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCN1CCCCC1
InChIKey: YBJIQCZPGDJICM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1452 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.46, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCCCC1
InChIKey: RYJIPLTVTGMTAL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.52, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCC(O)CNc1ccc([N+](=O)[O-])cc1
InChIKey: CSJBPSQOOWBUDQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 420.47, ALogP 4.26, HBA 6, HBD 2, PSA 101.7, QED 0.27
Compound (SMILES): CCC(=O)N(Cc1ccccc1)CC(O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: IIYNHMGEDICQTE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.56, ALogP 4.68, HBA 4, HBD 1, PSA 66.84, QED 0.41
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(c2cccc(C)c2C)CC1
InChIKey: TYPJRWNHYJEIDH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3ccc(C(=O)CCc4ccccc4)cc3)CC2)c1C
InChIKey: YMQPVKKJRCHZBY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCN1CCCCC1
InChIKey: GSVGVGXBHXZVBQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 379.54, ALogP 5.54, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCCCN1CCCCC1
InChIKey: HCSNGJMUKGHQDH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 393.57, ALogP 5.93, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCOCC1
InChIKey: NJYWMZWZHQVAAU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 367.49, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: WJYNUACBELMVND-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.59, ALogP 5.62, HBA 4, HBD 0, PSA 32.78, QED 0.27