lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(C)cc2C)c2ccccc2c1=O
InChIKey: PSKPOIPWFPWLQS-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.45, ALogP 3.85, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(C)cc(C)c2)c2ccccc2c1=O
InChIKey: XBPLPTCHFJHHGC-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.45, ALogP 3.85, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O
InChIKey: CEDKMTAVGKVXIE-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 429.83, ALogP 4.03, HBA 6, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2ccccc2c1=O
InChIKey: VRBJNJPGLMFCCX-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.83, ALogP 4.03, HBA 6, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2c(Cl)cccc2c1=O
InChIKey: AKYKZAHSVPUELC-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 25080 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.28, ALogP 4.68, HBA 6, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: QWEZWEWKCUNZJG-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 349.34, ALogP 2.76, HBA 5, HBD 2, PSA 96.6, QED 0.42
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O
InChIKey: OUOKKABEASKAHZ-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.33, ALogP 2.9, HBA 5, HBD 2, PSA 96.6, QED 0.41
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: IYMHJOBWAFXAAI-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 383.79, ALogP 3.41, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: PCIBYKRKILQVKS-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 365.34, ALogP 2.46, HBA 6, HBD 3, PSA 116.83, QED 0.36
Compound (SMILES): COc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: NGSHUNXXQUNUDS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.37, ALogP 2.77, HBA 6, HBD 2, PSA 105.83, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIKey: ZJSYIYAMRGJONO-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 394.34, ALogP 2.67, HBA 7, HBD 2, PSA 139.74, QED 0.22
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2ccccc2c1=O
InChIKey: TWWLJWGXKQAITK-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O
InChIKey: VYCOFVNCONTKAD-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIKey: FVNBSBGNENHAFN-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(F)c2)c2ccccc2c1=O
InChIKey: VXMMHPAQXRLXQI-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.32, ALogP 3.04, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIKey: XIEAAEPQZDTNIR-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.23, ALogP 4.07, HBA 5, HBD 2, PSA 96.6, QED 0.37
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIKey: XGTWITMCYZSCAI-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.23, ALogP 4.07, HBA 5, HBD 2, PSA 96.6, QED 0.37
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c(C)c1
InChIKey: XZSKWABEXBTNNF-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.4, ALogP 3.38, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): Cc1cc(C)cc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c(=O)c3ccccc32)c1
InChIKey: BJCRICJDXJXSSZ-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.4, ALogP 3.38, HBA 5, HBD 2, PSA 96.6, QED 0.4
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O
InChIKey: REFNAZZRMUJXTD-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2ccccc2c1=O
InChIKey: HQAWTGBUKBGURL-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2c(Cl)cccc2c1=O
InChIKey: IVERODHAYRWQDN-IDUWFGFVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 436.22, ALogP 4.2, HBA 5, HBD 2, PSA 96.6, QED 0.36
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2c(Cl)cccc2c1=O
InChIKey: HXBVMAXHBKSTBQ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2cc(Cl)ccc2c1=O
InChIKey: CLZIFSQKYKRZPK-LSCVHKIXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.78, ALogP 3.55, HBA 5, HBD 2, PSA 96.6, QED 0.39
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc3ccccc3c2)c2ccccc2c1=O
InChIKey: GVHRHELDLQOPCK-OYKKKHCWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 427.46, ALogP 4.39, HBA 6, HBD 1, PSA 85.6, QED 0.21
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccncc2)c2ccccc2c1=O
InChIKey: BVTDKENUTPDBMX-ODLFYWEKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.38, ALogP 2.63, HBA 7, HBD 1, PSA 98.49, QED 0.31
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc3ccccc3n2)c2ccccc2c1=O
InChIKey: QRDJKUWVHOPUBT-QRVIBDJDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.44, ALogP 3.79, HBA 7, HBD 1, PSA 98.49, QED 0.22
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(CCCCc2ccccc2)c2ccccc2c1=O
InChIKey: JHCXZHLZYXHCMX-STZFKDTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 < 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 391.42, ALogP 3.73, HBA 5, HBD 2, PSA 96.6, QED 0.26
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc3ccccc3c2)c2ccccc2c1=O
InChIKey: LGACXGZDIOSTNS-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 399.4, ALogP 3.91, HBA 5, HBD 2, PSA 96.6, QED 0.3
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccncc2)c2ccccc2c1=O
InChIKey: ZGVIIODDZUMPRM-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.33, ALogP 2.15, HBA 6, HBD 2, PSA 109.49, QED 0.41
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc3ccccc3n2)c2ccccc2c1=O
InChIKey: QAQNRWAJNSDKLQ-NHDPSOOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 400.39, ALogP 3.31, HBA 6, HBD 2, PSA 109.49, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2
InChIKey: VWCZQZNHWPQZGT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.39, ALogP 4.01, HBA 4, HBD 1, PSA 55.13, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1cc2c(cc1Cl)NC(C)(C)C(=O)C2(C)C
InChIKey: WOYXGESYPYMTAQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 332.83, ALogP 4.66, HBA 4, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)C(C)(C)C(=O)C(C)(C)N2
InChIKey: IRRAQZJOCXAZHM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 328.41, ALogP 4.02, HBA 5, HBD 1, PSA 64.36, QED 0.9
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: YCRPDBNNDVYMBL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.45, ALogP 4.5, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1CCCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: NCKMIPZAZKMFMA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 352.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1cc2c(c3c1OCO3)NC(C)(C)C(=O)C2(C)C
InChIKey: KQQINBWYAPFPKH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 342.4, ALogP 3.74, HBA 6, HBD 1, PSA 73.59, QED 0.85
Compound (SMILES): Cc1cnn(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: BTRXGQKMYXIYJJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.47, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1ncn(C)c1-c1cc2c(c3c1CCC3)NC(C)(C)C(=O)C2(C)C
InChIKey: VSPHYHKTPNTWDM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.47, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1cc(-c2cc3c(c4c2CCC4)NC(C)(C)C(=O)C3(C)C)n(C)n1
InChIKey: ZQBGZBRRRHQIDI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki > 384 nM (pChEMBL 6.415999889373779)
Descriptors: MW 337.47, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1cn(C)c(-c2cc3c(c4c2CCC4)NC(C)(C)C(=O)C3(C)C)n1
InChIKey: AKYFVOUUJSJCKV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki > 384 nM (pChEMBL 6.415999889373779)
Descriptors: MW 337.47, ALogP 3.94, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: NULJELQRMSFKRP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 359.47, ALogP 4.54, HBA 4, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccn4nccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: OXEAJAPLCUXMPI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 359.47, ALogP 4.54, HBA 4, HBD 1, PSA 46.4, QED 0.69
Compound (SMILES): CC1(C)Nc2c(cc(-c3cncc4nccn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: JUFCLSXJMQEBLB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccc4nncn34)c3c2CCC3)C(C)(C)C1=O
InChIKey: KBFFQQCDKBTNHR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHOK1 cells assessed as inhibition of dexamethasone-induced receptor transcriptional activity after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3cccn4cnnc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: FMUGCWYLRJWCAR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki > 384 nM (pChEMBL 6.415999889373779)
Descriptors: MW 360.46, ALogP 3.94, HBA 5, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): CC1(C)Nc2c(cc(-c3ccnc4ccccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: HUCBONZUXBWCJO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]-dexamethasone from cytosolic fraction of human recombinant glucocorticoid receptor by scintillation counting analysis
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.5, ALogP 5.44, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): CC1(C)Nc2c(cc(-c3ccnc4ncccc34)c3c2CCC3)C(C)(C)C1=O
InChIKey: FTBHWGQLEZPPMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-progesterone from cytosolic fraction of human recombinant progesterone-B receptor by scintillation counting analysis
Measurement: Ki > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 371.48, ALogP 4.84, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): C[C@]1(O)c2ccc3c(c2C(=O)c2occ([C@@H](O)CCO)c21)CCC3=O
InChIKey: IXWGQFUDXHHAIA-LIRRHRJNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 95900 nM (pChEMBL 4.019999980926514)
Descriptors: MW 342.35, ALogP 1.62, HBA 6, HBD 3, PSA 107.97, QED 0.78
Compound (SMILES): C[C@]1(O)c2ccc3c(c2C(=O)c2occ(CCCO)c21)CCC3=O
InChIKey: HNKCLBPQEJAISV-IBGZPJMESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.35, ALogP 2.13, HBA 5, HBD 2, PSA 87.74, QED 0.9
Compound (SMILES): C[C@]1(O)c2ccc3c(c2C(=O)c2occ(CCO)c21)CCC3=O
InChIKey: XQHKJDRMFLGXOP-SFHVURJKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 312.32, ALogP 1.74, HBA 5, HBD 2, PSA 87.74, QED 0.88
Compound (SMILES): C[C@@]1(O)c2ccc3c(c2C(=O)c2occ([C@@H](O)CCO)c21)CCC3=O
InChIKey: IXWGQFUDXHHAIA-IFXJQAMLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 71900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 342.35, ALogP 1.62, HBA 6, HBD 3, PSA 107.97, QED 0.78
Compound (SMILES): C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)[C@@H](O)C[C@@H]2O)CCC4=O
InChIKey: OSSCBUARECIOCW-NJSLBKSFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 324.33, ALogP 2.06, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)c3coc(c31)C(=O)C1=C2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12
InChIKey: ZLLLRXUQFGPJIK-PBYSILGBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.38, ALogP 2.76, HBA 5, HBD 1, PSA 84.58, QED 0.78
Compound (SMILES): C[C@@]12C(=O)CC[C@H]1C1=C(C[C@H]2O)[C@@]2(C)CC[C@H](O)c3coc(c32)C1=O
InChIKey: FYMBAVJVYAXZHX-ZCRWSXSMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation incubated at 37 degC for 16 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 342.39, ALogP 2.61, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](O)C2
InChIKey: XTGUWFUENAJQSX-AUUYWEPGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 155.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.41, ALogP 2.77, HBA 7, HBD 1, PSA 75.61, QED 0.83
Compound (SMILES): COc1cccc(C(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: VQUQGNHHKBQNRX-CLJLJLNGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 510.54, ALogP 4.64, HBA 9, HBD 0, PSA 90.91, QED 0.38
Compound (SMILES): COc1ccc(C(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: BCBGTCAABCWHLH-CLJLJLNGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 147.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 510.54, ALogP 4.64, HBA 9, HBD 0, PSA 90.91, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(OC)c(OC)c1)C2
InChIKey: RUBDMCSYCHRMPQ-KAYWLYCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 540.57, ALogP 4.65, HBA 10, HBD 0, PSA 100.14, QED 0.34
Compound (SMILES): CCOc1cc(C(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OCC)c1OCC
InChIKey: LIFSPMCHVUXAPY-LOYHVIPDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 612.67, ALogP 5.83, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): C=CCOc1cc(C(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OCC=C)c1OCC=C
InChIKey: UEPWDWPQMFHGAX-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 648.71, ALogP 6.33, HBA 11, HBD 0, PSA 109.37, QED 0.12
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1cccc(F)c1)C2
InChIKey: XQGYRYBAIZWDNZ-JWQCQUIFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 97.1 nM (pChEMBL 7.010000228881836)
Descriptors: MW 498.5, ALogP 4.77, HBA 8, HBD 0, PSA 81.68, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)cc1)C2
InChIKey: GSLAKAYJDVXMMC-JWQCQUIFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 498.5, ALogP 4.77, HBA 8, HBD 0, PSA 81.68, QED 0.41
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(N(C)C)c1)C2
InChIKey: ZJDKKAAMUGGVMU-KAYWLYCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 541.57, ALogP 4.84, HBA 9, HBD 0, PSA 84.92, QED 0.35
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(C)=O)c1)C2
InChIKey: OXZHUHGNLRNJCM-KAYWLYCHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 555.56, ALogP 4.73, HBA 9, HBD 1, PSA 110.78, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: HGQTYFUYVDJECD-IXCJQBJRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 524.57, ALogP 4.57, HBA 9, HBD 0, PSA 90.91, QED 0.35
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)Cc1ccc(OC)c(OC)c1)C2
InChIKey: SPKHFHAHOTXMCO-XRKRLSELSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 554.59, ALogP 4.58, HBA 10, HBD 0, PSA 100.14, QED 0.31
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)Cc1cc(OC)c(OC)c(OC)c1)C2
InChIKey: ROHMUMVTRZETHY-XRKRLSELSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 584.62, ALogP 4.59, HBA 11, HBD 0, PSA 109.37, QED 0.28
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: FYHHGVGWQCFYCK-UVXVDMLGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.58, ALogP 5.04, HBA 9, HBD 0, PSA 90.91, QED 0.26
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2
InChIKey: GJQYFVVJUBJBIA-OGUMRPJFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 566.6, ALogP 5.05, HBA 10, HBD 0, PSA 100.14, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NECCTVFNAYKBCX-JPYFANRKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 596.63, ALogP 5.06, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): COc1ccc(CCC(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: QYZKXRXZXGTMSY-XRKRLSELSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 538.59, ALogP 4.96, HBA 9, HBD 0, PSA 90.91, QED 0.31
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)CCc1ccc(OC)c(OC)c1)C2
InChIKey: YWDQFYDTUIAQQA-PQHLKRTFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 568.62, ALogP 4.97, HBA 10, HBD 0, PSA 100.14, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)CCc1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NMYHLQAELGNFJE-PQHLKRTFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 598.65, ALogP 4.98, HBA 11, HBD 0, PSA 109.37, QED 0.25
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c1)C2
InChIKey: PADLVMZGAOPLPG-YVFVJLBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 703.72, ALogP 6.44, HBA 11, HBD 1, PSA 129.24, QED 0.12
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: HYIPBGSVFCLHGF-AHSNHEDPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 733.74, ALogP 6.45, HBA 12, HBD 1, PSA 138.47, QED 0.11
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-CZNDPXEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)O[C@@H]4Cc5c(OC)cc(OC)cc5O[C@@H]4c4cc(OC)c(OC)c(OC)c4)ccc3F)ccc2F)cc1
InChIKey: WERAEEPDYIVTPB-XPSQVAKYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 784.77, ALogP 7.42, HBA 11, HBD 2, PSA 149.11, QED 0.11
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(F)c(NC(=O)c4ccc(OC)c(OC)c4)c3)c1)C2
InChIKey: VZOCQSVCAMLREC-LJEWAXOPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 814.79, ALogP 7.43, HBA 12, HBD 2, PSA 158.34, QED 0.11
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(F)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)c1)C2
InChIKey: SCOMCZNDFDQIFC-LJEWAXOPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 844.82, ALogP 7.44, HBA 13, HBD 2, PSA 167.57, QED 0.1
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](O)C2
InChIKey: XTGUWFUENAJQSX-IFXJQAMLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 135.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 376.41, ALogP 2.77, HBA 7, HBD 1, PSA 75.61, QED 0.83
Compound (SMILES): COc1ccc(C(=O)O[C@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: BCBGTCAABCWHLH-IZZNHLLZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 510.54, ALogP 4.64, HBA 9, HBD 0, PSA 90.91, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(OC)c(OC)c1)C2
InChIKey: RUBDMCSYCHRMPQ-RRPNLBNLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.57, ALogP 4.65, HBA 10, HBD 0, PSA 100.14, QED 0.34
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: SUPBGWCBZUZDOP-RRPNLBNLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 570.59, ALogP 4.66, HBA 11, HBD 0, PSA 109.37, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: FYHHGVGWQCFYCK-WCAQMMBYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 536.58, ALogP 5.04, HBA 9, HBD 0, PSA 90.91, QED 0.26
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)/C=C/c1ccc(OC)c(OC)c1)C2
InChIKey: GJQYFVVJUBJBIA-IPGJECJKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 566.6, ALogP 5.05, HBA 10, HBD 0, PSA 100.14, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: NECCTVFNAYKBCX-RPIRQHEBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 596.63, ALogP 5.06, HBA 11, HBD 0, PSA 109.37, QED 0.21
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OC)c3)c1)C2
InChIKey: XPNBVAOZAHYCST-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 677.68, ALogP 6.04, HBA 11, HBD 1, PSA 129.24, QED 0.18
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
InChIKey: VNMQONKZFZQPCT-JHOUSYSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 707.7, ALogP 6.05, HBA 12, HBD 1, PSA 138.47, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)/C=C/c3ccc(OC)c(OC)c3)c1)C2
InChIKey: PADLVMZGAOPLPG-QQQYIWAASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for paclitaxel at 1 uM after 5 days by CellTiter 96 Aqueous assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 703.72, ALogP 6.44, HBA 11, HBD 1, PSA 129.24, QED 0.12