lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: UOGHOWRNOZLTER-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.95, ALogP 4.02, HBA 7, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: GSDAGRRLPOIIOT-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 517.01, ALogP 4.8, HBA 7, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): O=C(NCCN1CCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NWCCWSWQAFETLG-KRWDZBQOSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.99, ALogP 4.55, HBA 7, HBD 3, PSA 100.64, QED 0.41
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: RLKFWXIKUUDQPW-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 529.02, ALogP 4.94, HBA 7, HBD 3, PSA 100.64, QED 0.38
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: BZRTYTTZHHRCLU-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 530.99, ALogP 3.79, HBA 8, HBD 3, PSA 109.87, QED 0.4
Compound (SMILES): COCCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: MFCUDKAWMIOPID-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 489.94, ALogP 4.49, HBA 7, HBD 3, PSA 106.63, QED 0.38
Compound (SMILES): COC(CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)OC
InChIKey: AGEKYFHTUYMNNG-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 519.96, ALogP 4.46, HBA 8, HBD 3, PSA 115.86, QED 0.34
Compound (SMILES): CN(C)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: AMQVRRBXYZICIR-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 502.98, ALogP 4.41, HBA 7, HBD 3, PSA 100.64, QED 0.37
Compound (SMILES): CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: IWDBZVDOUJFIND-SFHVURJKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.03, ALogP 5.19, HBA 7, HBD 3, PSA 100.64, QED 0.29
Compound (SMILES): CN(C)CCN(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: YYHFEFKIJAZQPJ-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.98, ALogP 4.36, HBA 7, HBD 2, PSA 91.85, QED 0.47
Compound (SMILES): CCN(CC)CCN(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: JEBVEZSMXJHGOF-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.03, ALogP 5.14, HBA 7, HBD 2, PSA 91.85, QED 0.37
Compound (SMILES): CN(C)CCCN(C)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: CUIOOITULADHNM-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 517.01, ALogP 4.75, HBA 7, HBD 2, PSA 91.85, QED 0.42
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CC(O)C1
InChIKey: JTRXGTLYGPZLRF-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.89, ALogP 3.54, HBA 7, HBD 3, PSA 108.84, QED 0.52
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CC(F)C1
InChIKey: ZWVMSTKIWUSDSK-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.88, ALogP 4.52, HBA 6, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(F)(F)C1
InChIKey: SQWZVZOXRJHIJX-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.9, ALogP 5.21, HBA 6, HBD 2, PSA 88.61, QED 0.49
Compound (SMILES): CN1CCN(C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: MLQHINYGKQJJHD-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 500.96, ALogP 4.11, HBA 7, HBD 2, PSA 91.85, QED 0.54
Compound (SMILES): O=C(NCCO)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: OUKKRCKTDNRYKU-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.88, ALogP 3.45, HBA 7, HBD 4, PSA 117.63, QED 0.43
Compound (SMILES): COCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: NOXUXCSVXGPNOC-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 475.91, ALogP 4.1, HBA 7, HBD 3, PSA 106.63, QED 0.42
Compound (SMILES): CS(=O)(=O)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
InChIKey: FSGGHFJAQJIEQT-AWEZNQCLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 523.97, ALogP 3.5, HBA 8, HBD 3, PSA 131.54, QED 0.41
Compound (SMILES): CCC(CC)C(=O)Nc1cc(N(Cc2cccs2)C(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: JPVWXWRYOBIERP-XYOKQWHBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 538.62, ALogP 5.24, HBA 7, HBD 4, PSA 136.4, QED 0.18
Compound (SMILES): CCC(CC)C(=O)Nc1cc(N(Cc2ccccc2)C(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: TWUBKQUQUMWBEY-RVDMUPIBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 532.59, ALogP 5.18, HBA 6, HBD 4, PSA 136.4, QED 0.19
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)CNC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: BRSKTUDEJLPNHP-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 499.52, ALogP 2.7, HBA 7, HBD 6, PSA 174.29, QED 0.19
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: AEFKZBYKQCXPEM-USYSOWRXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus A/duck/China/QJ/01(H5N1) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 513.55, ALogP 3.09, HBA 7, HBD 6, PSA 174.29, QED 0.19
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@@H](NC(=O)/C=C/c2ccc(O)c(O)c2)C(C)C)ccc1OCC(=O)O
InChIKey: WXGMUKVNMKTRSU-ZDADTQBUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 541.6, ALogP 3.73, HBA 7, HBD 6, PSA 174.29, QED 0.16
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: OFXATWFWANHIMB-UBQCRTFRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 555.63, ALogP 4.12, HBA 7, HBD 6, PSA 174.29, QED 0.15
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: MXZKCSUOMHUBQG-XHTZSRGPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 589.65, ALogP 4.32, HBA 7, HBD 6, PSA 174.29, QED 0.12
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=O)CCc2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: VBWQMOYRWYNASE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.54, ALogP 3.47, HBA 7, HBD 6, PSA 174.29, QED 0.24
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(NC(=O)CCc2ccc(O)c(O)c2)cc1OCC(=O)O
InChIKey: DVJMNXPVLVMWSE-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 529.59, ALogP 4.1, HBA 7, HBD 6, PSA 174.29, QED 0.21
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(NC(=N)N)cc1OCC(=O)O
InChIKey: LEAPVUMOOSAXKN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 379.42, ALogP 1.79, HBA 5, HBD 6, PSA 166.63, QED 0.28
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)C(C)C)c(N)cc1OCC(=O)O
InChIKey: UIPDZSTYZLHAJO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 365.43, ALogP 2.7, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(C)=O)c(N)cc1OCC(=O)O
InChIKey: RTNRMSQRRDSPTN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 337.38, ALogP 2.07, HBA 5, HBD 4, PSA 130.75, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)O
InChIKey: DWSVKSBPRBBZDC-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Chicken/Shandong/LY/08(H9N2)) neuraminidase using 4-MU-NANA as substrate incubated for 5 mins prior to substrate addition measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 434.51, ALogP 3.63, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: NBOCXHDDIWCACL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.56, ALogP 4.97, HBA 2, HBD 2, PSA 38.06, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)c2c1
InChIKey: UXHDUCMAMBKGHN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 448.59, ALogP 4.98, HBA 3, HBD 2, PSA 47.29, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: VYIPGOSBTWWNBJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 430.6, ALogP 4.84, HBA 3, HBD 2, PSA 47.29, QED 0.4
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIKey: OALHAGWUIVDIFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 497.46, ALogP 5.73, HBA 2, HBD 2, PSA 38.06, QED 0.33
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIKey: HHLNSVYJOCGXBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 509.49, ALogP 5.6, HBA 3, HBD 2, PSA 47.29, QED 0.31
Compound (SMILES): c1ccc2c(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c[nH]c2c1
InChIKey: ISMZQGBWFNTHDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 400.57, ALogP 4.83, HBA 2, HBD 2, PSA 38.06, QED 0.44
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)c2c1
InChIKey: OIJSABAKFJJEMZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.55, ALogP 5.11, HBA 2, HBD 2, PSA 38.06, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(OC)cc45)CC3)c2c1
InChIKey: ZYEZLTYJZNIUDO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 460.62, ALogP 4.85, HBA 4, HBD 2, PSA 56.52, QED 0.36
Compound (SMILES): Brc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccc(Br)cc45)CC3)c2c1
InChIKey: RHVNIKMJBSVJBT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 558.36, ALogP 6.36, HBA 2, HBD 2, PSA 38.06, QED 0.26
Compound (SMILES): Brc1ccc2[nH]cc(CCCN3CCN(CCCc4c[nH]c5ccccc45)CC3)c2c1
InChIKey: LNEQBXLUJXRVGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cortical membranes after 6 mins by liquid scintillation counting
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 479.47, ALogP 5.59, HBA 2, HBD 2, PSA 38.06, QED 0.35
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(C3CCOC3)no2)s1
InChIKey: YCHNEEQFKCPPTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.34, ALogP 1.96, HBA 7, HBD 1, PSA 90.14, QED 0.93
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(C(C)(C)C)no2)s1
InChIKey: OMQWTFHLBGEYAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 280.35, ALogP 2.76, HBA 6, HBD 1, PSA 80.91, QED 0.91
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CC(F)(F)F)no2)s1
InChIKey: GWAMSYUFLVLMDZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 306.27, ALogP 2.56, HBA 6, HBD 1, PSA 80.91, QED 0.94
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)CO)no2)s1
InChIKey: HSOGBFZSVJIAOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 310.38, ALogP 2.02, HBA 7, HBD 2, PSA 101.14, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(CC(C)(C)C(C)O)no2)s1
InChIKey: GLQCVWRAOZDVOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 324.41, ALogP 2.41, HBA 7, HBD 2, PSA 101.14, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2nc(N3CCCC(O)C3)no2)s1
InChIKey: WFQFHKQIDOCQTL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PtdIns/PtdSer as substrate after 2 hrs by scintillation counting analysis in presence of gamma[33P]ATP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 323.38, ALogP 1.42, HBA 8, HBD 2, PSA 104.38, QED 0.88
Compound (SMILES): Oc1ccc(O)c(O)c1
InChIKey: GGNQRNBDZQJCCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): CCc1nc(CN2C[C@@H](C(=O)NCc3ccccc3Cl)[C@H](c3cccnc3)C2)c[nH]1
InChIKey: XZMDNRBQKUIHKB-VQTJNVASSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced intracellular Ca+2 mobilization after 1 hr by Fluo-4 No staining-based FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.95, ALogP 3.55, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CCc1nc(CN2C[C@H](C(=O)NCc3ccccc3Cl)[C@@H](c3cccnc3)C2)c[nH]1
InChIKey: XZMDNRBQKUIHKB-UXHICEINSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced intracellular Ca+2 mobilization after 1 hr by Fluo-4 No staining-based FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 423.95, ALogP 3.55, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): COc1cccc([C@@H]2CCN(CCc3ccccc3)C[C@H]2C(=O)NCCc2ccccn2)c1
InChIKey: BHJGJZILMGKCDE-RRPNLBNLSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at recombinant human GPR39 expressed in CHO-K1 cells assessed as increase of Zn2+-induced intracellular Ca+2 mobilization after 1 hr by Fluo-4 No staining-based FLIPR assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 443.59, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCN(Cc3cn4cc(Cl)ccc4n3)CC2)nc1
InChIKey: UGDJVSURAKMIPU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of PDE3B (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 352.83, ALogP 2.58, HBA 6, HBD 0, PSA 60.46, QED 0.72
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ccnc4c3)c(F)c2)C(=O)O1
InChIKey: OMGYQMYQUBRDBB-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.37, ALogP 2.6, HBA 5, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(-c3ccn4ncnc4c3)c(F)c2)C(=O)O1
InChIKey: NWLPPUYKURFGOD-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.36, ALogP 2, HBA 6, HBD 1, PSA 88.83, QED 0.76
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ccnc3c2)c(F)c1
InChIKey: URBPETAAWZXGNX-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.37, ALogP 2.76, HBA 7, HBD 0, PSA 77.55, QED 0.55
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccn3ncnc3c2)c(F)c1
InChIKey: YQZRXRDKNNOEBQ-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.36, ALogP 2.15, HBA 8, HBD 0, PSA 90.44, QED 0.54
Compound (SMILES): FC(F)(F)c1c(CCc2ccccc2)n2c3c(cccc13)OCC2
InChIKey: FZBIFJDVJQDOQI-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 331.34, ALogP 4.84, HBA 2, HBD 0, PSA 14.16, QED 0.67
Compound (SMILES): FC(F)(F)c1c(CCCc2ccccc2)n2c3c(cccc13)SCC2
InChIKey: QIQQQLMUWGWFFL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 33335 nM (pChEMBL 4.480000019073486)
Descriptors: MW 361.43, ALogP 5.94, HBA 2, HBD 0, PSA 4.93, QED 0.56
Compound (SMILES): COc1cc2c3c(c1)c(C(F)(F)F)c(CCc1ccccc1)n3CCC2
InChIKey: MXODNNNPSJJTNP-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.39, ALogP 5.4, HBA 2, HBD 0, PSA 14.16, QED 0.61
Compound (SMILES): Nc1cc2c3c(c1)c(C(F)(F)F)c(CCCc1ccccc1)n3CCC2
InChIKey: NYYFMHVIESESQY-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using PLAi as substrate measured for 30 mins by cell-based fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 358.41, ALogP 5.36, HBA 2, HBD 1, PSA 30.95, QED 0.63
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
InChIKey: MBNNXCKHRKSGSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: Inhibition of human SGK2 in presence of 500 uM ATP
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)cnc12
InChIKey: RTERCHJCWXQPSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.3, ALogP 3.71, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)c(F)c3)cnc12
InChIKey: UUXHNNPPTMJKAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20S cells assessed as inhibition of GSK3beta phosphorylation after 6 hrs by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.83, ALogP 3.33, HBA 6, HBD 3, PSA 126.65, QED 0.45
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)cnc12
InChIKey: XULSDVPRNXYOBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.29, ALogP 3.85, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: JTEZPYCVHLQJEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.85, ALogP 3.92, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): Cc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: BJRYMGKNXLWDQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.46, ALogP 3.31, HBA 6, HBD 2, PSA 124.42, QED 0.54
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: DGQPIYWVZMLYAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.44, ALogP 3.58, HBA 5, HBD 2, PSA 100.63, QED 0.55
Compound (SMILES): COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
InChIKey: LQOIAHRPEWFITJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 midazolam site in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 429.89, ALogP 3.79, HBA 6, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
InChIKey: DDKHTWASHUKHLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK-1 expressed in baculovirus expression system using (5(6)-carboxyfluorescein)-RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3)c3ccccc3n2)cc1OC
InChIKey: WIBHNHLORNKGTP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(Br)c3)c3ccccc3n2)cc1OC
InChIKey: FMKANKXZEZVIRT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 11760 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.31, ALogP 5.82, HBA 5, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)cc1OC
InChIKey: NPEXIJINZNZJDD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 in human doxorubicin-resistant A2780adr cells assessed as Calcein AM accumulation treated 30 mins before Calcein AM addition measured up to 90 mins by fluorescence assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 417.47, ALogP 5.07, HBA 7, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3[N+](=O)[O-])c3ccccc3n2)cc1OC
InChIKey: LXMIWGRRTWWTEP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1OC
InChIKey: GREUUZTVKZZOGK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1OC
InChIKey: IEQRCWORKDNNAK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1OC
InChIKey: DTISEOLQYYBKBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.41, ALogP 6.08, HBA 5, HBD 1, PSA 56.27, QED 0.42
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C#N)c3)c3ccccc3n2)cc1OC
InChIKey: FOKOJZIZIFXACK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 382.42, ALogP 4.93, HBA 6, HBD 1, PSA 80.06, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3O)c3ccccc3n2)cc1OC
InChIKey: UGFSAKTXTJEOGB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(O)c3)c3ccccc3n2)cc1OC
InChIKey: AJAJIMATEVMQTD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(O)cc3)c3ccccc3n2)cc1OC
InChIKey: FDNPFGBDBFAJFN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.49
Compound (SMILES): N#Cc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: ILIMEQICLLIMCT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 246.27, ALogP 3.25, HBA 4, HBD 1, PSA 61.6, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncnc3ccccc23)c1
InChIKey: XJOHOCFXDMKHIX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.26, ALogP 3.28, HBA 5, HBD 1, PSA 80.95, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3ccccc23)cc1OC
InChIKey: AVRCYOCVSOUCFT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3[N+](=O)[O-])c2cc1OC
InChIKey: DBRZNTSHNHLAPY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIKey: QYXLGBIMSTYMHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation treated 30 mins before Hoechst 33342 addition measured up to 120 mins by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3ccc([N+](=O)[O-])cc3)c2cc1OC
InChIKey: IJPROWBQSHRNDZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.31, ALogP 3.3, HBA 7, HBD 1, PSA 99.41, QED 0.57
Compound (SMILES): COc1cc2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: RHQMZKBUOHXDCY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.42, ALogP 7.17, HBA 6, HBD 2, PSA 68.3, QED 0.27
Compound (SMILES): COc1cc2nc(Nc3cccc(C#N)c3)nc(Nc3cccc(C#N)c3)c2cc1OC
InChIKey: ROLMZAHZCPGZSJ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 422.45, ALogP 4.88, HBA 8, HBD 2, PSA 115.88, QED 0.45
Compound (SMILES): COc1cc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cccc([N+](=O)[O-])c3)c2cc1OC
InChIKey: RDSLRMHRPRDADA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.42, ALogP 4.95, HBA 10, HBD 2, PSA 154.58, QED 0.27
Compound (SMILES): COc1ccc(Nc2nc(Nc3ccc(OC)c(OC)c3)c3cc(OC)c(OC)cc3n2)cc1OC
InChIKey: CRFDSPHQTLWSAM-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as pheophorbide A accumulation treated 30 mins before pheophorbide A addition measured up to 120 mins by flow cytometry
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.53, ALogP 5.17, HBA 10, HBD 2, PSA 105.22, QED 0.31
Compound (SMILES): CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(S(N)(=O)=O)cc1
InChIKey: HHRFLQNTWASYFZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 400.46, ALogP 1.38, HBA 5, HBD 3, PSA 135.01, QED 0.57
Compound (SMILES): CC(NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(-n2ccnc2)cc1
InChIKey: CXFUNVLSNZEBDZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 387.44, ALogP 2.92, HBA 5, HBD 2, PSA 92.67, QED 0.53
Compound (SMILES): C[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: RMEVHSQZUSDSOV-VIFPVBQESA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.31, ALogP 0.35, HBA 4, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): CC[C@@H](CO)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: INPZIMSQNZGLHQ-JTQLQIEISA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.33, ALogP 0.74, HBA 4, HBD 3, PSA 95.08, QED 0.73
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: IUZKJSCTIFAMLT-INIZCTEOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 364.4, ALogP 1.07, HBA 4, HBD 3, PSA 117.94, QED 0.58
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
InChIKey: VBHDTUSGPSUCNL-KRWDZBQOSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of full length ATRD3 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 379.42, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.61
Compound (SMILES): C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: QIHBWVVVRYYYRO-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.38, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIKey: QIHBWVVVRYYYRO-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.38, ALogP 2.73, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
InChIKey: HWTVYWVFOWWESR-GFCCVEGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of catalytic domain of ATRD1 (unknown origin)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 322.37, ALogP 2.13, HBA 4, HBD 2, PSA 87.74, QED 0.75