lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIKey: CUYYUCOFGMLKFX-GDISOSDLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 380.49, ALogP 5.4, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3ccccc32)cc1
InChIKey: VLZYUARSTDNIGQ-DTZSXFQKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 239.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.52, ALogP 5.4, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: OUXIPDVFJSFWQE-KXRKQJTLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.49, ALogP 5.3, HBA 4, HBD 0, PSA 66.69, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccncc3)c3ccccc32)cc1
InChIKey: ZMZFHZQOXOWMCL-DZFOXCHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 367.45, ALogP 4.92, HBA 3, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CCOC(=O)N1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)c2ccccc21
InChIKey: DSRMGPWSWGJUFD-ZMVJNSKBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 263.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.43, ALogP 4.35, HBA 4, HBD 0, PSA 49.85, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ncccc32)cc1
InChIKey: IFNYCAWFLUPTCF-NGFKQFCPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 381.48, ALogP 4.79, HBA 3, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc(N(C)C)cc3)c3cccnc32)cc1
InChIKey: WDTNBJBLHDLYQM-QAUBOBILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 204.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 411.51, ALogP 4.8, HBA 4, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(Cc3ccc(N)cc3)c3ccccc32)cc1
InChIKey: QNPMNMWLGKGLEL-KXRKQJTLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 131.1 nM (pChEMBL 6.880000114440918)
Descriptors: MW 395.51, ALogP 4.98, HBA 3, HBD 1, PSA 49.57, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccccc3)c3ccccc32)cc1
InChIKey: FSPJMNNKHGSBTR-GZESYPFFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 465.1 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.46, ALogP 5.53, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Nc1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: CKGUJEHCLFSIPS-FLUHZAPOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 262.31, ALogP 3.32, HBA 2, HBD 2, PSA 55.12, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: WPZSQSSOBHCYOZ-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 528.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 266.26, ALogP 3.09, HBA 3, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: OZMOZYSNNYCTFH-ZHZULCJRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 1756.7 nM (pChEMBL 5.75)
Descriptors: MW 356.38, ALogP 4.68, HBA 3, HBD 0, PSA 63.45, QED 0.39
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: OZMOZYSNNYCTFH-XSFVSMFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.38, ALogP 4.68, HBA 3, HBD 0, PSA 63.45, QED 0.39
Compound (SMILES): O=C1Nc2ccccc2/C1=C/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: CPNUDRZQULAFCT-FLUHZAPOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 292.29, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C1Nc2ccccc2/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
InChIKey: CPNUDRZQULAFCT-HPZPYXEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 208.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 292.29, ALogP 3.64, HBA 3, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: AQOPKQZDRIMOPX-HOKNMZSVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 121.5 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.42, ALogP 5.24, HBA 3, HBD 0, PSA 63.45, QED 0.34
Compound (SMILES): O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccccc1
InChIKey: AQOPKQZDRIMOPX-HZFIRUDTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 590.5 nM (pChEMBL 6.230000019073486)
Descriptors: MW 382.42, ALogP 5.24, HBA 3, HBD 0, PSA 63.45, QED 0.34
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: BHTCXYKONZVALL-DVWHMYAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIKey: BHTCXYKONZVALL-VJNONLRMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 318.1 nM (pChEMBL 6.5)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1cccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIKey: NOZXPLNYHOGSHE-KIHAFNLDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 228.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1cccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1
InChIKey: NOZXPLNYHOGSHE-XCTFWQANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 354.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.45, ALogP 5.25, HBA 4, HBD 0, PSA 72.68, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C\C=C\c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC
InChIKey: OSPFSPHQIOAXEW-DZFOXCHBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 151.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.47, ALogP 5.26, HBA 5, HBD 0, PSA 81.91, QED 0.28
Compound (SMILES): COc1ccc(CN2C(=O)/C(=C/C=C/c3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1OC
InChIKey: OSPFSPHQIOAXEW-MMXJKIFESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 630.3 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.47, ALogP 5.26, HBA 5, HBD 0, PSA 81.91, QED 0.28
Compound (SMILES): O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1
InChIKey: AOIUAVCQCDCNFO-YVCQAPTRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.46, ALogP 5.59, HBA 4, HBD 0, PSA 72.68, QED 0.26
Compound (SMILES): O=C1/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCCF)cc1
InChIKey: AOIUAVCQCDCNFO-NBWHZJRWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of Thio-T from human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1.5 hrs by fluorescence assay
Measurement: Ki = 455.7 nM (pChEMBL 6.340000152587891)
Descriptors: MW 444.46, ALogP 5.59, HBA 4, HBD 0, PSA 72.68, QED 0.26
Compound (SMILES): O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1ccc(OCC[18F])cc1
InChIKey: AOIUAVCQCDCNFO-ITGAVYBJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity human recombinant tau (243 to 375) expressed in Escherichia coli BL21(DE3)RIL after 1 hr by scintillation counting
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.46, ALogP 5.59, HBA 4, HBD 0, PSA 72.68, QED 0.26
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: CPBAVONBUJGRKD-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 366.51, ALogP 3.73, HBA 4, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): N=C(N)c1ccc(NCCCCCCCCNc2ccc(C(=N)N)cc2)cc1
InChIKey: LLWHHVKATILVNJ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 380.54, ALogP 4.12, HBA 4, HBD 6, PSA 123.8, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4[nH]c(=O)n(-c5ccccc5Cl)c4C)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: UFYWONKSWCXKNY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 675.16, ALogP 5.88, HBA 9, HBD 2, PSA 113.95, QED 0.17
Compound (SMILES): C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: BDSXXJFSNJFFJG-NFPPDZCFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of recombinant GluN1/GluN2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.66
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)OC[C@@](C)(O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: GSUMMBGPXVRPOL-WYQVCHQDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat intestinal mucosa pre-incubated for 40 mins using maltose substrate
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@](C)(O)CO
InChIKey: XTKNDUKCUUVUEV-WYQVCHQDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat intestinal mucosa pre-incubated for 40 mins using maltose substrate
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C\Cc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@](C)(O)CO
InChIKey: XTKNDUKCUUVUEV-KNBDTWKSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat intestinal mucosa pre-incubated for 40 mins using maltose substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)OC[C@@](C)(O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: MWKCVDOKQBMXSE-BVTKDRHKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat intestinal mucosa pre-incubated for 40 mins using maltose substrate
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 815.14, ALogP 10.61, HBA 8, HBD 4, PSA 141.36, QED 0.06
Compound (SMILES): CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIKey: QWEVDRWHPRYUQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.91, ALogP 3.09, HBA 7, HBD 3, PSA 118.72, QED 0.4
Compound (SMILES): CN1CC[C@@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIKey: CYXJGDDHTZEOTA-ZDUSSCGKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 451.92, ALogP 3.06, HBA 7, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIKey: CYXJGDDHTZEOTA-CYBMUJFWSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 451.92, ALogP 3.06, HBA 7, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(NC[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: DUAHIAQDKDZLFG-MGPQQGTHSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 384.49, ALogP 1.82, HBA 7, HBD 4, PSA 124.85, QED 0.6
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: ZDSMRCALKWRRFK-RBSFLKMASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 398.52, ALogP 1.84, HBA 7, HBD 3, PSA 116.06, QED 0.68
Compound (SMILES): CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1
InChIKey: XQFLBDFFGHEFGF-BZUAXINKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.64
Compound (SMILES): CN1CCCC(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: JZPCVBMXZYZXRZ-MRJYIUEKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.67
Compound (SMILES): CCN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: OFBJDUJZLIENIO-BZUAXINKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.64
Compound (SMILES): C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)C[C@H]3CC[C@H](N)CC3)n2)n[nH]1
InChIKey: YPUMLBGKHOOAGO-XLPNERPQSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 412.54, ALogP 2.09, HBA 7, HBD 3, PSA 116.06, QED 0.67
Compound (SMILES): CN1CC(C)(C)C(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: DKEUOXSDCJEDEV-VNHLFDKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: Ki > 5400 nM (pChEMBL 5.26800012588501)
Descriptors: MW 426.57, ALogP 2.48, HBA 7, HBD 3, PSA 116.06, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC measured for 30 mins
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC measured for 30 mins
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC measured for 30 mins
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC measured for 30 mins
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC measured for 30 mins
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human APC measured for 30 mins
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): Nc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)n1
InChIKey: UMMNBRLOQFZHFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.48, ALogP 0.34, HBA 9, HBD 4, PSA 173.92, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSc3nc(O)cc(=O)[nH]3)sc2c1
InChIKey: YKYXXBLBTOMPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.46, ALogP 0.46, HBA 9, HBD 4, PSA 168.13, QED 0.35
Compound (SMILES): Nc1nc(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)nc2[nH]ncc12
InChIKey: GLIQRLMDIMFZCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 436.5, ALogP 0.92, HBA 10, HBD 4, PSA 182.63, QED 0.26
Compound (SMILES): Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: XAQRKJSXPMWKRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 475.58, ALogP 1.57, HBA 10, HBD 3, PSA 158.88, QED 0.27
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)n2N)cc1Cl
InChIKey: GMHUQSIXHTWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 540.05, ALogP 2.52, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): Nn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: WPQYQOKDKKLYJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 560.47, ALogP 2.87, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIKey: CUUCLHRCIMVYFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 441.52, ALogP 0.64, HBA 8, HBD 4, PSA 174.34, QED 0.43
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1N
InChIKey: ONZHQMXVJMQHDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 377.41, ALogP 0.23, HBA 9, HBD 3, PSA 169.78, QED 0.58
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(N)c1C#N
InChIKey: ALCDVBXXBOCFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 423.51, ALogP 0.95, HBA 10, HBD 3, PSA 169.78, QED 0.51
Compound (SMILES): Nc1ncnc2c1cnn2CC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: IPLZGNZXMVFUPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 404.44, ALogP 0.3, HBA 10, HBD 3, PSA 171.77, QED 0.44
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ncnc(N)c12
InChIKey: GIFXMVMRMGFSDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 450.53, ALogP 1.03, HBA 11, HBD 3, PSA 171.77, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Cn3ncc4c(=O)[nH]cnc43)sc2c1
InChIKey: DHZAOJRHVCSCGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 405.42, ALogP 0.02, HBA 9, HBD 3, PSA 165.72, QED 0.43
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2nc[nH]c(=O)c12
InChIKey: QXJLKMQKBUIDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 451.52, ALogP 0.74, HBA 10, HBD 3, PSA 165.72, QED 0.37
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1NC(=S)Nc1ccccc1
InChIKey: GULFCSJATVSWDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 512.6, ALogP 2.46, HBA 9, HBD 4, PSA 167.82, QED 0.28
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(NC(=S)Nc2ccccc2)c1C#N
InChIKey: CINWICXFRLTDDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 558.7, ALogP 3.18, HBA 10, HBD 4, PSA 167.82, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)NCCNC(=S)Nc3nc4ccc(S(N)(=O)=O)cc4s3)sc2c1
InChIKey: FRZBIBZMUGOBEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 602.8, ALogP 1.47, HBA 10, HBD 6, PSA 194.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)N3CCN(C(=S)Nc4nc5ccc(S(N)(=O)=O)cc5s4)CC3)sc2c1
InChIKey: NYUFDANXLXKAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 628.83, ALogP 1.91, HBA 10, HBD 4, PSA 176.64, QED 0.24
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)NCCN/C(=N/c1nc2ccc(S(N)(=O)=O)cc2s1)SC
InChIKey: GAOYFSUEXBKHRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 630.85, ALogP 2.78, HBA 12, HBD 4, PSA 194.88, QED 0.13
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)N1CCN(/C(=N/c2nc3ccc(S(N)(=O)=O)cc3s2)SC)CC1
InChIKey: AFDJBOASJSIGOR-ZDSKVHJSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by by stopped flow CO2 hydration method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 656.89, ALogP 3.22, HBA 12, HBD 2, PSA 177.3, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OFFHHADQGWYMRD-HYFGXOPYSA-N
Target: CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02734
Assay: Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-product formation using Gal-beta1-4Glc and CMP-NeuSAc incubated for 1.5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 668.79, ALogP 6.85, HBA 10, HBD 3, PSA 194.99, QED 0.12
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-fused human RORc expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: VDCMSAPMMOGVEM-IIKZURRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: OCQYSVXHJKZEAM-ZXDAUSHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: OJCRNYZGLJWTTC-IIKZURRYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 406.46, ALogP 3.13, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)F)CC[C@]314
InChIKey: TUIFNBATPUWTSR-FPZVKAKLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.45, ALogP 3.43, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
InChIKey: IBRKUOKBPODPAG-NWKBEHDCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.44, ALogP 3.72, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: FOJXQGHMKSHECK-QXDXPAAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.48, ALogP 3.25, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: ZSMAGMCBOOIRNX-XXCZMEBESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 414.51, ALogP 3.64, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: ZTZJBSOOYPRHDV-QXDXPAAUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.47, ALogP 3.2, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC(F)F)CC[C@]314
InChIKey: UULHRXOCFWRJRG-WWXLJHPUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.46, ALogP 3.49, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
InChIKey: FBQJOEBDBGIZOL-QCXVOOQVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human KOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.45, ALogP 3.79, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
InChIKey: KYLBEQUYHODPLX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45 using pNPP substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.21, ALogP 4.21, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cc4)C[C@H]3C)nc21
InChIKey: MQKKAQLHMBBFHM-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4F)C[C@H]3C)nc21
InChIKey: DJELAMXUNKZXCL-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 3546 nM (pChEMBL 5.449999809265137)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cccc(F)c4)C[C@H]3C)nc21
InChIKey: ZJCWMJGOWBGMOH-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cn4)C[C@H]3C)nc21
InChIKey: MLKYZAOUHNKPGX-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 422.47, ALogP 2.11, HBA 9, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4)C[C@H]3C)nc21
InChIKey: RQPQGMWYGNBUKK-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 403.49, ALogP 2.58, HBA 8, HBD 1, PSA 84.81, QED 0.56
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccn4)C[C@H]3C)nc21
InChIKey: HOMZMCWVXKVXLX-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cccnc4)C[C@H]3C)nc21
InChIKey: ANVXHXGEVYBTKN-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccncc4)C[C@H]3C)nc21
InChIKey: GSHURFXAZDZQNT-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ncccn4)C[C@H]3C)nc21
InChIKey: UGNIFDZRCGZKQD-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 405.47, ALogP 1.37, HBA 10, HBD 1, PSA 110.59, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1
InChIKey: AVHLJSGXVGYCKK-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1cccc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)c1
InChIKey: VHWVPUSSAQURNZ-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cc1
InChIKey: SAFUTBJYBAFUQI-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 20750 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnn(C)c4)C[C@H]3C)nc21
InChIKey: RDJIFVXEHXFTIX-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 407.48, ALogP 1.31, HBA 10, HBD 1, PSA 102.63, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ncc(C)s4)C[C@H]3C)nc21
InChIKey: JQQRLDARMNMUCR-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 47030 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.53, ALogP 2.34, HBA 10, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnc(C)s4)C[C@H]3C)nc21
InChIKey: OVMXDDOSKRBABS-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 17880 nM (pChEMBL 4.75)
Descriptors: MW 424.53, ALogP 2.34, HBA 10, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4sc(C)nc4C)C[C@H]3C)nc21
InChIKey: SBASPANLGYDWOU-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 438.56, ALogP 2.65, HBA 10, HBD 1, PSA 97.7, QED 0.52
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4nsnc4Cl)C[C@H]3C)nc21
InChIKey: LAFTYKBPQFGFAN-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 24330 nM (pChEMBL 4.610000133514404)
Descriptors: MW 445.94, ALogP 2.08, HBA 11, HBD 1, PSA 110.59, QED 0.5
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccccc1
InChIKey: RIGXBXPAOGDDIG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 351.77, ALogP 3.08, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIKey: CGWBCAQMXJFWBU-UHFFFAOYSA-N
Target: Cytohesin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43739
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.38, ALogP 3.04, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): NC(=S)c1ccc(C(=O)O)cc1
InChIKey: GVEVKAIAOIRIAL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.22, ALogP 1.02, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cn1
InChIKey: BWISKVKXIBGNEZ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 = 39190 nM (pChEMBL 4.409999847412109)
Descriptors: MW 421.51, ALogP 1.8, HBA 10, HBD 1, PSA 102.63, QED 0.52
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnn(C(C)(C)C)c4)C[C@H]3C)nc21
InChIKey: NJFOJBCWSPNWOZ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG channel
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 449.56, ALogP 2.53, HBA 10, HBD 1, PSA 102.63, QED 0.51
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: AEMWHCBMHIEPMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta transfected in HEK293T cells by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 443.31, ALogP 5.49, HBA 2, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIKey: NVMQCZDBIJGVBJ-FIBGUPNXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4 DNA binding domain-tagged human RORgammat expressed in HEK293T cells assessed as effect on receptor-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 515.29, ALogP 6.12, HBA 3, HBD 1, PSA 72.63, QED 0.4