lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
InChIKey: PZFAZQUREQIODZ-LJQANCHMSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 448.53, ALogP 1.09, HBA 9, HBD 1, PSA 94.28, QED 0.62
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
InChIKey: IOOWNWLVCOUUEX-WPRPVWTQSA-N
Target: Beta-lactamase OXA-23 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q9L4P2
Assay: Inhibition of Acinetobacter baumannii OXA-23 using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured every 10 secs for 10 mins by spectrophotometrically analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 297.14
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCC2)cc1
InChIKey: ISYAJDFASPMBOB-HHHXNRCGSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 514.67, ALogP 5.88, HBA 4, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCC2)cc1
InChIKey: MYAQZDUYOUGKCB-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 528.69, ALogP 6.27, HBA 4, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCCC2)cc1
InChIKey: NLXAFEDDAOLUIF-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 542.72, ALogP 6.66, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCCCC2)cc1
InChIKey: LEXLSPDBTSINAM-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 556.75, ALogP 7.05, HBA 4, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCC(C)(C)C2)cc1
InChIKey: APPIJDBGUOOXLM-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.72, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCC(C)(C)CC2)cc1
InChIKey: UBUMMWDGHYPBOH-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 542.72, ALogP 6.52, HBA 4, HBD 2, PSA 78.87, QED 0.27
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC(C)(C)CC(C)(C)C2)cc1
InChIKey: CTTGJGHAKDHCCV-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 570.77, ALogP 7.15, HBA 4, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CC3)cc1
InChIKey: JRGNQRQWJGAPES-WWUHRCHBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 540.7, ALogP 6.41, HBA 4, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CCC3)cc1
InChIKey: HTWMBKHFCRGFJX-WHIWCKBPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 554.73, ALogP 6.8, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC3CCC(C3)C2)cc1
InChIKey: SOCVTCXYXPQYPF-VMJMFXBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.7, ALogP 6.13, HBA 4, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CC4CC(C3)CC2C4)cc1
InChIKey: GRIHSHBOOIEZBN-YQNGJPPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human His-tagged PPARgamma LBD by SPR method
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 566.74, ALogP 6.66, HBA 4, HBD 2, PSA 78.87, QED 0.26
Compound (SMILES): O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1
InChIKey: DCENWABDGQHVNA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 422.51, ALogP 2.27, HBA 5, HBD 1, PSA 86.37, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: VIQDSQOMTOWQHC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 123.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.47, ALogP 1.88, HBA 5, HBD 1, PSA 86.37, QED 0.73
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: OMMKYFCLDGFEKI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 78.62 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.5, ALogP 2.27, HBA 5, HBD 1, PSA 86.37, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1
InChIKey: WSEVDHVPJRNHPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 94.88 nM (pChEMBL 7.019999980926514)
Descriptors: MW 502.6, ALogP 3.11, HBA 6, HBD 1, PSA 95.6, QED 0.44
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(C(=O)c3csc(Cc4n[nH]c(=O)c5ccccc45)c3)CC2)cc1
InChIKey: SMLIDOKPBKLGMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 85.53 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.55, ALogP 3.05, HBA 6, HBD 1, PSA 110.16, QED 0.48
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: SBAZIGMYHNYVMZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 72.34 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.44, ALogP 3.94, HBA 5, HBD 1, PSA 86.37, QED 0.43
Compound (SMILES): O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: PRAPIVSQEVRZMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 39.61 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.55, ALogP 2.9, HBA 7, HBD 1, PSA 104.83, QED 0.46
Compound (SMILES): O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2cccs2)CC1
InChIKey: QLYSARPMVZIZST-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 10.84 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.57, ALogP 3.24, HBA 6, HBD 1, PSA 86.37, QED 0.5
Compound (SMILES): O=C(c1ccncc1)N1CCN(C(=O)c2csc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: LVBMYYKALKEWHG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 459.53, ALogP 2.57, HBA 6, HBD 1, PSA 99.26, QED 0.51
Compound (SMILES): O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2ccccn2)CC1
InChIKey: KPCQSCPABZJUIQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 46.12 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.53, ALogP 2.57, HBA 6, HBD 1, PSA 99.26, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc(OC)c1OC
InChIKey: VABBGJQABQRWKU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.38, ALogP 4.3, HBA 5, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cn2)cc1OC
InChIKey: UAVLUPLFJPDQJN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 400.38, ALogP 4.3, HBA 5, HBD 1, PSA 69.68, QED 0.67
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccnc3)cn2)cc(OC)c1OC
InChIKey: LVLWKJGRNCLKJZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.39, ALogP 3.42, HBA 6, HBD 1, PSA 82.57, QED 0.72
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cccnc3)cn2)cc1OC
InChIKey: FXBDLRLOFDUIGF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 365.39, ALogP 3.42, HBA 6, HBD 1, PSA 82.57, QED 0.72
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc(OC)c1OC
InChIKey: FMGMPJRXARXLIY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: HAYDYFNDRBBNRE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cccnc3)cc2F)c(OC)c1OC
InChIKey: YUKAHJKGUHIFIQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3cccnc3)cc2F)c(OC)c1
InChIKey: KZIMTHXEZLWUNM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: LRJHUOJFNRPPEF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.37, ALogP 4.16, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(-c3cccnc3)cc2F)c1
InChIKey: NBXJITLZOSCWAI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.37, ALogP 4.16, HBA 4, HBD 1, PSA 60.45, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3cccnc3)cc2F)cc1
InChIKey: GCBILDMRDHTEGR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 322.34, ALogP 4.15, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)cc1F)c1ccccc1
InChIKey: PWZMPZVPDXSUEG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 292.31, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2cccnc2)cc1F)c1cccnc1
InChIKey: NITGANQRUXBSKM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 60100 nM (pChEMBL 4.21999979019165)
Descriptors: MW 293.3, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccncc3)cc2F)cc(OC)c1OC
InChIKey: XDRPQSCPDYGCSM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1cc(OC)c(C(=O)Nc2ccc(-c3ccncc3)cc2F)cc1OC
InChIKey: HZAQMWWEOYQOMR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 382.39, ALogP 4.17, HBA 5, HBD 1, PSA 69.68, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)c3cc(OC)c(OC)cc3OC)c(F)c2)cc1
InChIKey: GUCGQTYAGXQXON-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 411.43, ALogP 4.78, HBA 5, HBD 1, PSA 66.02, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: RRDRSLXEPLNYBS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 388.42, ALogP 3.71, HBA 5, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2N)cc(OC)c1OC
InChIKey: NNUDZSBFWBBRKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 414.41, ALogP 4.49, HBA 5, HBD 2, PSA 82.81, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc2NC(=O)[C@@H](C)NC(C)=O)cc(OC)c1OC
InChIKey: LDOAFDIKGGKMDG-CQSZACIVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 527.52, ALogP 4.37, HBA 6, HBD 3, PSA 114.99, QED 0.38
Compound (SMILES): COc1cc(C(=O)N(C)c2ccc(-c3cccnc3)cc2F)cc(OC)c1OC
InChIKey: BOSTUWJUUIFRJM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.42, ALogP 4.19, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): COc1cc(OC)c(C(=O)N(C)c2ccc(-c3cccnc3)cc2F)cc1OC
InChIKey: WWEHYGLGFQCKSD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells after 30 mins by Calcein-AM assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 396.42, ALogP 4.19, HBA 5, HBD 0, PSA 60.89, QED 0.63
Compound (SMILES): C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)N(C)C
InChIKey: RYLYZVYXGULJRD-QMMMGPOBSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 362.8, ALogP 2.7, HBA 5, HBD 2, PSA 86.8, QED 0.74
Compound (SMILES): Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCCC1
InChIKey: WAGXTWJTNHJROH-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 345.81, ALogP 4.56, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1NC1CCCC1
InChIKey: ZDUCVPCEJWDDDU-UHFFFAOYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.78, ALogP 4.17, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): CC(=O)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: KJIQUTUFQCCXJF-GFCCVEGCSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.86, ALogP 3.48, HBA 5, HBD 2, PSA 86.8, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: HEMFTZQOPQWWEX-GFCCVEGCSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 438.92, ALogP 3.04, HBA 6, HBD 2, PSA 103.87, QED 0.63
Compound (SMILES): COCCC(=O)N1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: QIEAQDBDVUARQA-ZDUSSCGKSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 432.89, ALogP 3.25, HBA 6, HBD 2, PSA 96.03, QED 0.62
Compound (SMILES): OC[C@H](O)CN1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: JROMAUSTEVLKCI-QWHCGFSZSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.88, ALogP 2.04, HBA 7, HBD 4, PSA 110.19, QED 0.48
Compound (SMILES): NC(=O)CN1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: MFKLATGFMDFUNX-NSHDSACASA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.85, ALogP 2.17, HBA 6, HBD 3, PSA 112.82, QED 0.6
Compound (SMILES): N[C@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: SULNOIBYGOBLSZ-KBPBESRZSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.82, ALogP 3.49, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): N[C@@H]1CCCC[C@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: SULNOIBYGOBLSZ-ZIAGYGMSSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 360.82, ALogP 3.49, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: YYAILOHGASAIPL-HOTGVXAUSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 402.86, ALogP 3.67, HBA 5, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: CZGYWJKCWSHMMR-OLZOCXBDSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.86, ALogP 3.67, HBA 5, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): COCC(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: SHXCNPIUNKTXNK-OLZOCXBDSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 432.89, ALogP 3.3, HBA 6, HBD 3, PSA 104.82, QED 0.55
Compound (SMILES): COCC(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIKey: CEJXBPHBSKVDCT-OLZOCXBDSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.43, ALogP 2.78, HBA 6, HBD 3, PSA 104.82, QED 0.57
Compound (SMILES): CC(O)C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: BRSBILSERAJLMC-HEVMSJOKSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.89, ALogP 3.03, HBA 6, HBD 4, PSA 115.82, QED 0.49
Compound (SMILES): O=C(CN1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: BCFLFRBCKLTLPY-CVEARBPZSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.97, ALogP 2.98, HBA 7, HBD 3, PSA 108.06, QED 0.49
Compound (SMILES): CN(C)C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIKey: FQFBFOCKLOCPEH-QWHCGFSZSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.45, ALogP 3.29, HBA 5, HBD 3, PSA 98.83, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1)N1CCOCC1
InChIKey: XBYIMDQWOQMFSO-LSDHHAIUSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.94, ALogP 3.58, HBA 6, HBD 3, PSA 108.06, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)N1CCOCC1
InChIKey: DNDKQMRCCOWDAP-LSDHHAIUSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.49, ALogP 3.06, HBA 6, HBD 3, PSA 108.06, QED 0.56
Compound (SMILES): O=C(NC1CCOCC1)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIKey: UWHKTXUSXLEHOS-JKSUJKDBSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.51, ALogP 3.5, HBA 6, HBD 4, PSA 116.85, QED 0.45
Compound (SMILES): Cn1cncc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIKey: HVPVWIOMBFSELN-UONOGXRCSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.92, ALogP 3.7, HBA 7, HBD 3, PSA 113.41, QED 0.41
Compound (SMILES): Cn1cncc1C(=O)N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIKey: IDTSKQRYDIJVQJ-UONOGXRCSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.47, ALogP 3.18, HBA 7, HBD 3, PSA 113.41, QED 0.43
Compound (SMILES): NC(=O)[C@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: YGVGRXADYPSGFG-HZMBPMFUSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.83, ALogP 3.27, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): O=C(O)[C@H]1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: ZSDMOZWKFXSVBK-HZMBPMFUSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 389.82, ALogP 3.87, HBA 5, HBD 3, PSA 103.79, QED 0.63
Compound (SMILES): C[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: SUOGSZSYPIODEX-LIRRHRJNSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 403.85, ALogP 4.26, HBA 5, HBD 3, PSA 103.79, QED 0.6
Compound (SMILES): C[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ORNWHPWODMIMQS-LIRRHRJNSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 387.39, ALogP 3.74, HBA 5, HBD 3, PSA 103.79, QED 0.63
Compound (SMILES): COCC[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: GTZMJRZFMBVKRE-HRAATJIYSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.9, ALogP 4.27, HBA 6, HBD 3, PSA 113.02, QED 0.5
Compound (SMILES): O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: FOVHQWZLPKBKAD-IOWHJBRQSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 401.83, ALogP 3.72, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: FOVHQWZLPKBKAD-QTGCHDBNSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 401.83, ALogP 3.72, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIKey: IGARUGJELGRQHO-SBBZOCNPSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to influenza A virus (A/Puerto Rico/8/1934(H1N1)) PB2 by competition binding fluorescence polarization (FP) assay
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 415.86, ALogP 4.11, HBA 5, HBD 3, PSA 103.79, QED 0.59
Compound (SMILES): O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: JGPXDNKSIXAZEQ-SBBZOCNPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.4, ALogP 3.6, HBA 5, HBD 3, PSA 103.79, QED 0.62
Compound (SMILES): CCNC(=O)Nc1ccnc2cc(-c3ccc(OC)c(OC)c3)cnc12
InChIKey: XVYCWTBCNHCOBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3c(NC(=O)NC(C)(C)C)ccnc3c2)cc1OC
InChIKey: CYDLLRAWQLOGHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: XKQSVMYEIWRJRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]EB from rat nAChR alpha7 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.45, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2cccnc2)cc1
InChIKey: ZGLJYEZERNATQV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]EB from rat nAChR alpha7 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 339.44, ALogP 2.59, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: OFFQILYITMDIRE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]EB from rat nAChR alpha7 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.45, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): c1ccc(-c2ccc(-c3nnnn3CCCCN3CCOCC3)cc2)cc1
InChIKey: NAKCOUTVQKYQPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]EB from rat nAChR alpha3beta4 expressed in HEK293 cell membranes by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.47, ALogP 3.12, HBA 6, HBD 0, PSA 56.07, QED 0.6
Compound (SMILES): COc1cc2oc(-c3ccc(CN4CCCC4)cc3)cc(=O)c2cc1OC
InChIKey: SHPCADFURJJOOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(CN3CCCCC3)cc2)oc2ccccc12
InChIKey: UGBLOPRVCUMQQB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 319.4, ALogP 4.45, HBA 3, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): Cc1ccc(-c2oc3ccc(Cl)cc3c(=O)c2O)c(OC(C)C)c1
InChIKey: LJURFDHGYAPUNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 344.79, ALogP 4.91, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)cc3)cc2n1
InChIKey: YGLAORIVGOGYSS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.37, ALogP 3.45, HBA 4, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCNC(=O)Nc1ccc2ncc(-c3ccc(OC)c(OC)c3)cc2n1
InChIKey: WWUXHXQJFWXACS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.46, HBA 5, HBD 2, PSA 85.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cc1OC
InChIKey: OUBLXGAHJPBMHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 4.23, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)ccc1O
InChIKey: ZCHJWXKREFTWSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NC(C)(C)C)nc3c2)cn1
InChIKey: YZOZEZFNWLULHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)Nc4ccccc4)nc3c2)cn1
InChIKey: NWEIOMWQAHZBEE-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCc4ccccc4)nc3c2)cn1
InChIKey: BQCBWCAJXUXWIA-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3ccc(NC(=O)NCCc4ccccc4)nc3c2)cn1
InChIKey: AEBGAQZHEWUQER-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Inhibition of HIPK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): COc1cc(-c2cnc3c(NC(=O)NC(C)(C)C)ccnc3c2)ccc1O
InChIKey: BMYVBFWCLHRHTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.93, HBA 5, HBD 3, PSA 96.37, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)NC(C)(C)C)ccnc3c2)cn1
InChIKey: INYFZUAYEBZZFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 324.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)Nc4ccccc4)ccnc3c2)cn1
InChIKey: KPKNYMHRGSSSOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 3.67, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)NCc4ccccc4)ccnc3c2)cn1
InChIKey: VVHXXHFJRLVGEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.41, ALogP 3.35, HBA 5, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): Cn1cc(-c2cnc3c(NC(=O)NCCc4ccccc4)ccnc3c2)cn1
InChIKey: OKCZVVCPRPBMFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.43, ALogP 3.39, HBA 5, HBD 2, PSA 84.73, QED 0.56
Compound (SMILES): O=C(O)CSc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1
InChIKey: YENRXHUCHIMRDZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.86, ALogP 4.79, HBA 6, HBD 3, PSA 87.14, QED 0.31
Compound (SMILES): CCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
InChIKey: ILFCCNWAYAKTGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.97, ALogP 6.35, HBA 6, HBD 3, PSA 87.14, QED 0.19
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
InChIKey: UPRVFMBNCGRTAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 471.03, ALogP 7.13, HBA 6, HBD 3, PSA 87.14, QED 0.11
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(C(=O)c3ccc(N)cc3)cc2)n1)C(=O)O
InChIKey: ILCZJJNFQICUSE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.04, ALogP 6.2, HBA 7, HBD 3, PSA 118.2, QED 0.07
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1)C(=O)O
InChIKey: LJNZOEDPQZEKCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.01, ALogP 7.18, HBA 6, HBD 2, PSA 84.34, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)C(=O)O
InChIKey: GCOWGQRVXBEWBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at wild-type human PPARalpha LBD expressed in COS7 cells after 12 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.04, ALogP 6.98, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): CC(C)n1c(/C=C/[C@@H](O)C(F)(F)[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21.[Na+]
InChIKey: SKANUWACLLAFOU-ALVJLEOWSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase (unknown origin)
Measurement: IC50 = 8.892 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.45, ALogP 4.87, HBA 4, HBD 3, PSA 82.69, QED 0.46
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: IDGYVVQDLWAJKN-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 350 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: VGZLTSKIWGVWCM-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 350 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2ccccc2/N=N/c2ccccc2)C1
InChIKey: CYPKVNMTQQPHHG-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 350 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2ccc(/N=N/c3cccc4ccccc34)cc2)C1
InChIKey: WCBYBFHLMDMYRW-RBGJJZJSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCOCCc2cccc(/N=N/c3cccc4ccccc34)c2)C1
InChIKey: FNGCHACUJQEGMA-RBGJJZJSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake after 25 mins by liquid scintillation counting
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 431.54, ALogP 5.61, HBA 5, HBD 1, PSA 74.49, QED 0.35
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2ccc(/N=N\c3ccccc3)cc2)C1
InChIKey: IDGYVVQDLWAJKN-VHXPQNKSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 350 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2cccc(/N=N\c3ccccc3)c2)C1
InChIKey: VGZLTSKIWGVWCM-VHXPQNKSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 350 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)C1CCCN(CCOCCc2ccccc2/N=N\c2ccccc2)C1
InChIKey: CYPKVNMTQQPHHG-VHXPQNKSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 stably expressed in HEK293 assessed as inhibition of [3H]GABA uptake treated with compound irradiated at 350 nm for 30 mins measured after 25 mins by liquid scintillation counting
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.48, ALogP 4.46, HBA 5, HBD 1, PSA 74.49, QED 0.51