lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ONTPCCFVKPBIOS-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.36
Compound (SMILES): C/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: FQKWDYCZFLBTAI-MNHZPUFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): C=CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PDQFOXCCJGTESG-GEJGOZOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NKNYLHLZYSEEDI-MBGZBIFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C=CC(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: DRCWQDMAUATYBR-WNJQCCKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 3032 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.53, ALogP 3.8, HBA 8, HBD 0, PSA 109.11, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XPJHJULZYKDCOT-AJNFXCHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 700.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 520.58, ALogP 4.69, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XCRGDYSKZCNCPU-JQYRWUOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.6, ALogP 4.7, HBA 9, HBD 0, PSA 118.34, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NHRBLWRTISNPKM-XPXGAMCDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.6, ALogP 4.7, HBA 9, HBD 0, PSA 118.34, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(OC)ccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VIWGUIYNVDSJQW-ISPAZOJJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 580.63, ALogP 4.71, HBA 10, HBD 0, PSA 127.57, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(OC)cc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JZOVKOFRTQJSPO-PGVZLHRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 580.63, ALogP 4.71, HBA 10, HBD 0, PSA 127.57, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KSBSFBUHTGTCQD-UYSUQMGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.66, ALogP 4.72, HBA 11, HBD 0, PSA 136.8, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WYYKJTQJARVRLI-PRSJBHDFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 564.59, ALogP 4.42, HBA 10, HBD 0, PSA 127.57, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2[N+](=O)[O-])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SPGQQODZCITPFQ-WCWHRKERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 565.58, ALogP 4.6, HBA 10, HBD 0, PSA 152.25, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GAHIBVXJBPGMJR-HJPAIZOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 565.58, ALogP 4.6, HBA 10, HBD 0, PSA 152.25, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MXRQERLCKJPING-DKTSLWECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.58, ALogP 5.71, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IDOZPFRBGUOOCQ-HJPAIZOPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.58, ALogP 5.71, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SUNSCRUZBUVEFH-ULSWFXIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 5871 nM (pChEMBL 5.230000019073486)
Descriptors: MW 656.57, ALogP 6.73, HBA 8, HBD 0, PSA 109.11, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FAEPWQYKHXJWRK-UIQUMDBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 4888 nM (pChEMBL 5.309999942779541)
Descriptors: MW 521.57, ALogP 4.09, HBA 9, HBD 0, PSA 122, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccsc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: HFQQZBGZKPQOGE-RRXSBXBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 228.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 526.61, ALogP 4.76, HBA 9, HBD 0, PSA 109.11, QED 0.31
Compound (SMILES): CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChIKey: PGWTYMLATMNCCZ-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 256.35, ALogP 3.38, HBA 3, HBD 1, PSA 42.15, QED 0.41
Compound (SMILES): CNc1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChIKey: KFZNPGQYVZZSNV-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 270.38, ALogP 3.84, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(=O)O
InChIKey: AYFGFJMHBPOSIN-ZBJSNUHESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 504.64, ALogP 8.6, HBA 5, HBD 1, PSA 64.33, QED 0.18
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIKey: IOEWULYDQMZCPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.64, ALogP 9.04, HBA 5, HBD 0, PSA 50.82, QED 0.23
Compound (SMILES): O=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIKey: OGSMWVRYYHFWFJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.59, ALogP 8.43, HBA 4, HBD 0, PSA 20.31, QED 0.25
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(N)=O
InChIKey: FMZBDZSBOTTXNA-ZBJSNUHESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.65, ALogP 8.01, HBA 5, HBD 1, PSA 70.12, QED 0.18
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(=O)N1
InChIKey: BOPCKBMAYRPMNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 7.36, HBA 6, HBD 2, PSA 78.51, QED 0.17
Compound (SMILES): CN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(=O)N(C)C1=O
InChIKey: MYEDONNDARSJDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.72, ALogP 8.05, HBA 6, HBD 0, PSA 60.93, QED 0.15
Compound (SMILES): O=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIKey: SPNQRWGGCGTILA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.63, ALogP 8.37, HBA 6, HBD 0, PSA 46.09, QED 0.22
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIKey: VJBVSNNVLPJSLD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 8.99, HBA 7, HBD 0, PSA 76.6, QED 0.2
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1)C(N)=O
InChIKey: YSRLKBVMWFLNCU-ZBJSNUHESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.69, ALogP 7.95, HBA 7, HBD 1, PSA 95.9, QED 0.16
Compound (SMILES): CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=O)s3)cc21
InChIKey: VEFGLNDHHAEDDR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.82, ALogP 11.35, HBA 6, HBD 0, PSA 25.24, QED 0.18
Compound (SMILES): CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=C(C#N)C#N)s3)cc21
InChIKey: BUDXRFPPVPPJJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.87, ALogP 11.97, HBA 7, HBD 0, PSA 55.75, QED 0.17
Compound (SMILES): CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(/C=C(\C#N)C(N)=O)s3)cc21
InChIKey: SQSBEJKTSMJWRT-LKUDQCMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.89, ALogP 10.93, HBA 7, HBD 1, PSA 75.05, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(C=O)s3)s2)cc1
InChIKey: GKPSACHHYYXJPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 4.96, HBA 4, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1
InChIKey: AKAXDBSDKCYHOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.45, ALogP 5.58, HBA 5, HBD 0, PSA 56.81, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=O)s4)cc2n3C(C)(C)C)cc1
InChIKey: DKWVOINDEURCIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 < 290 nM (pChEMBL 6.538000106811523)
Descriptors: MW 451.64, ALogP 7.89, HBA 6, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=C(C#N)C#N)s4)cc2n3C(C)(C)C)cc1
InChIKey: DDAJQIAOPFGFGL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.69, ALogP 8.51, HBA 7, HBD 0, PSA 61.74, QED 0.23
Compound (SMILES): COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)C(N)=O)s4)cc2n3C(C)(C)C)cc1
InChIKey: UQOZNVGULYNSJW-LFIBNONCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 517.7, ALogP 7.47, HBA 7, HBD 1, PSA 81.04, QED 0.19
Compound (SMILES): O=Cc1ccc(-c2ccc(-c3ccc4[nH]ccc4c3)s2)s1
InChIKey: LZYXWTIVKQICES-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.42, ALogP 5.44, HBA 3, HBD 1, PSA 32.86, QED 0.5
Compound (SMILES): Nc1c2c(c(N)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: AOWXTFGVHCOJAE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 294.34, ALogP 2.84, HBA 5, HBD 2, PSA 86.18, QED 0.39
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(N)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: ZKHKVQPKFZEHPU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.45, ALogP 2.15, HBA 6, HBD 5, PSA 134.09, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(N)c3ccsc13)C(=O)c1ccccc1C2=O
InChIKey: KSTFOADJCVFZQP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 379.45, ALogP 2.15, HBA 6, HBD 5, PSA 134.09, QED 0.12
Compound (SMILES): CNCCNc1c2c(c(NCCNC(=N)N)c3ccsc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: VUGZCSUAIOUYSV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.54, ALogP 2.2, HBA 7, HBD 6, PSA 132.13, QED 0.11
Compound (SMILES): CNCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: MOPDYEJHHJDWLK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 436.54, ALogP 2.2, HBA 7, HBD 6, PSA 132.13, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(NCCN)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: BEQIJPCKRVYXPO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 422.51, ALogP 1.94, HBA 7, HBD 6, PSA 146.12, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(NCCCN)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: NLLLEGMEEDYATR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 436.54, ALogP 2.33, HBA 7, HBD 6, PSA 146.12, QED 0.11
Compound (SMILES): CNCCNc1c2c(c(NCCNC)c3sccc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: IWFNYBFNXUYKLW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.53, ALogP 2.94, HBA 7, HBD 4, PSA 82.26, QED 0.27
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: NNHJZHJKBXBBBZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate by Real-time quantitative telomeric repeat amplification protocol
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.56, ALogP 1.47, HBA 7, HBD 8, PSA 182, QED 0.08
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1ccccc1F
InChIKey: ZTOAXEZHBPCZRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: FLIPR Calcium 5 Assay: Cells of Chem3 Cell Line (HTS145C:Millipore) in which mGluR1 was stably expressed were adjusted to a density of 2×106/ml. 50 μl of the cells were plated in each well of a 96-well plate, and stabilized at 5% CO2 and 37° C. for 1 hr. The cells were allowed to react with an HBSS buffer containing a Ca2+ fluorescent dye (FLIPR Calcium 5 assay kit: Molecular Devices) under the conditions of 5% CO2 and 37° C. for 30 min. As a result of the reaction, the cells were labeled with the fluorescent dye. Separately from the 96-well plate containing the fluorescently labeled cells, another 96-well plate was prepared that contained L-Glutamate (final concentration=30 μM) activating mGluR1 and a blocking drug to be screened. Most cell-based HTS systems have liquid application systems necessary for drug injection but no liquid inhalation systems. For this reason, 25 μl of each of the blocking drug and L-Glutamate was prepared at a 6-fold higher concentration in an HBSS buffer and dilute
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.36, ALogP 4.25, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1cccc(Cl)c1
InChIKey: YZEGKECIXQTPKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: FLIPR Calcium 5 Assay: Cells of Chem3 Cell Line (HTS145C:Millipore) in which mGluR1 was stably expressed were adjusted to a density of 2×106/ml. 50 μl of the cells were plated in each well of a 96-well plate, and stabilized at 5% CO2 and 37° C. for 1 hr. The cells were allowed to react with an HBSS buffer containing a Ca2+ fluorescent dye (FLIPR Calcium 5 assay kit: Molecular Devices) under the conditions of 5% CO2 and 37° C. for 30 min. As a result of the reaction, the cells were labeled with the fluorescent dye. Separately from the 96-well plate containing the fluorescently labeled cells, another 96-well plate was prepared that contained L-Glutamate (final concentration=30 μM) activating mGluR1 and a blocking drug to be screened. Most cell-based HTS systems have liquid application systems necessary for drug injection but no liquid inhalation systems. For this reason, 25 μl of each of the blocking drug and L-Glutamate was prepared at a 6-fold higher concentration in an HBSS buffer and dilute
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 338.82, ALogP 4.77, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1ccc(Cl)cc1
InChIKey: OHYMOQNKNZPCGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: FLIPR Calcium 5 Assay: Cells of Chem3 Cell Line (HTS145C:Millipore) in which mGluR1 was stably expressed were adjusted to a density of 2×106/ml. 50 μl of the cells were plated in each well of a 96-well plate, and stabilized at 5% CO2 and 37° C. for 1 hr. The cells were allowed to react with an HBSS buffer containing a Ca2+ fluorescent dye (FLIPR Calcium 5 assay kit: Molecular Devices) under the conditions of 5% CO2 and 37° C. for 30 min. As a result of the reaction, the cells were labeled with the fluorescent dye. Separately from the 96-well plate containing the fluorescently labeled cells, another 96-well plate was prepared that contained L-Glutamate (final concentration=30 μM) activating mGluR1 and a blocking drug to be screened. Most cell-based HTS systems have liquid application systems necessary for drug injection but no liquid inhalation systems. For this reason, 25 μl of each of the blocking drug and L-Glutamate was prepared at a 6-fold higher concentration in an HBSS buffer and dilute
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 338.82, ALogP 4.77, HBA 4, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4)csc3c2=O)cc1
InChIKey: FROKPIIZKWCIFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by whole cell patch-clamp assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 334.4, ALogP 4.12, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4F)csc3c2=O)cc1
InChIKey: BEPYXQHMZVDWQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by whole cell patch-clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 4.26, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(-c4ccccc4C)csc3c2=O)cc1
InChIKey: JDXZENOQNDFIER-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by whole cell patch-clamp assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 348.43, ALogP 4.43, HBA 5, HBD 0, PSA 44.12, QED 0.55
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCNCC3)ncc1Cl
InChIKey: YKKMSYLSEXFJCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified c-MET (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.94, ALogP 3.12, HBA 8, HBD 4, PSA 103.86, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCN(C(=O)C2CCOCC2)CC3)ncc1Cl
InChIKey: KFQHVOVHLZUJNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of purified ALK (unknown origin) after 60 mins by ELISA kinase assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 591.16, ALogP 4.61, HBA 10, HBD 2, PSA 126.41, QED 0.41
Compound (SMILES): CCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: VSERHNDOJAMGCY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 379.4, ALogP 2.64, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: XUUZAYUQMAIITA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 393.43, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(S(=O)(=O)C2CC2)CC1
InChIKey: FNQSAMVQHNDWBC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 391.42, ALogP 2.78, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(S(=O)(=O)CC(F)(F)F)CC1
InChIKey: RASYDBASNOGXIM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 433.37, ALogP 3.18, HBA 3, HBD 2, PSA 78.51, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: QYIZKIYWRQWALF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 407.46, ALogP 3.42, HBA 3, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): CSc1nc2ncnc(NC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccc(OC(C)C)cc1
InChIKey: BOUNGEFZSURKKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase E89T mutant assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.41, ALogP 3.25, HBA 8, HBD 5, PSA 174.99, QED 0.23
Compound (SMILES): CSc1nc2ncnc(NCC(P(=O)(O)O)P(=O)(O)O)c2cc1-c1ccccc1
InChIKey: CHHCOXBOQMCBLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase E89T mutant assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.36, ALogP 2.51, HBA 7, HBD 5, PSA 165.76, QED 0.26
Compound (SMILES): COc1cccc(-c2cc3c(NCC(P(=O)(O)O)P(=O)(O)O)ncnc3nc2SC)c1
InChIKey: SYTOUTINFSMPIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase E89T mutant assessed as inhibition of DNA primer extension using [8-3H(N)]-dATP by scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.38, ALogP 2.52, HBA 8, HBD 5, PSA 174.99, QED 0.23
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@@H]1c1ccccc1
InChIKey: YGXYTRHKKXBBAH-OWIQAHIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in rat brain membranes
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 647.78, ALogP 2.44, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@H]1c1ccccc1
InChIKey: YGXYTRHKKXBBAH-VLGXOXMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in rat brain membranes
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 647.78, ALogP 2.44, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: YZNFMAJDGODDBL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) after 10 hrs by ThT-based fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 513.64, ALogP 6.02, HBA 6, HBD 2, PSA 93.46, QED 0.19
Compound (SMILES): Cc1ccc2oc(=O)c(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1
InChIKey: GTXHCBHNKKMLRW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self mediated amyloid beta (1 to 42) aggregation (unknown origin) after 10 hrs by ThT-based fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 497.64, ALogP 6.32, HBA 5, HBD 2, PSA 84.23, QED 0.2
Compound (SMILES): N=C(Nc1cccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)CN2)c1)c1cccs1
InChIKey: OMTDKFRJBBYDDT-NZQKXSOJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 517.68, ALogP 5.87, HBA 7, HBD 5, PSA 102.25, QED 0.14
Compound (SMILES): N=C(Nc1ccc(OC[C@@H]2C[C@@H](Oc3cccc(NC(=N)c4cccs4)c3)CN2)cc1)c1cccs1
InChIKey: MVLJJSCAHWVTFO-NZQKXSOJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 517.68, ALogP 5.87, HBA 7, HBD 5, PSA 102.25, QED 0.14
Compound (SMILES): N=C(Nc1cccc(OC[C@@H]2C[C@@H](OCc3cccc(F)c3)CN2)c1)c1cccs1
InChIKey: HLECSTVLNOYLRU-PZJWPPBQSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS using L-arginine substrate
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 425.53, ALogP 4.65, HBA 5, HBD 3, PSA 66.37, QED 0.36
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1
InChIKey: IYJZRZIDVYDIHE-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus ParE
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 392.42, ALogP 3.32, HBA 6, HBD 5, PSA 128.27, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)cn1
InChIKey: NHLOTGIWHZMOCX-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus ParE
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.47, ALogP 3.63, HBA 7, HBD 4, PSA 126.5, QED 0.42
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-c3ccc4nccn4c3)cc2)no1
InChIKey: ODVKEUNDHWFSOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) pre-incubated for 3 mins before substrate addition in presence of 9 uM ATP by microfluidic assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.44, ALogP 4.47, HBA 5, HBD 1, PSA 72.43, QED 0.57
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2cccc(Oc3ccc4nccn4n3)c2)no1
InChIKey: VRNLJQHAJGRGJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET C634R mutant (unknown origin) expressed in rat RAT1 cells assessed as reduction in Tyr1062 phosphorylation at 0.5 to 10 uM incubated for 2 hrs by immunoblotting method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP 3.99, HBA 7, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC1=C(CC[C@H](C)C1)C2(C)C
InChIKey: BXOSGIDXSREANX-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human cannabinoid CB2 receptor expressed in CHO-K1 cells assessed as [S35]GTPgammaS binding by scintillation counting
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC1=C(CC[C@@H](C)C1)C2(C)C
InChIKey: BXOSGIDXSREANX-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human cannabinoid CB2 receptor expressed in CHO-K1 cells assessed as [S35]GTPgammaS binding by scintillation counting
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): O=C(C1CC1)N1CC2CC(C1)N2
InChIKey: HBRLNTBOOKFZCC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 166.22, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): CC(=O)N1CC2CC(C1)N2
InChIKey: NQSGGIDOQYCFCP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 140.19, ALogP -0.42, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CCC(=O)N1CC2CC(C1)N2
InChIKey: KMZCUSKKQFNPIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 154.21, ALogP -0.03, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)N1CC2CC(C1)N2
InChIKey: FIIBHEYGLZGMCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 168.24, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CC(C)C(=O)N1CC2CC(C1)N2
InChIKey: PKIKIQOOXGRVIT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 168.24, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CC2CC(C1)N2
InChIKey: IBKIPEZDVFQTJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 180.25, ALogP 0.36, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(C1CCCC1)N1CC2CC(C1)N2
InChIKey: JWEOQIUDCVEFPL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 194.28, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): O=C(C1CC=CC1)N1CC2CC(C1)N2
InChIKey: LFBLWBXTTPQJNY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 192.26, ALogP 0.53, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C([C@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-RLXKETGRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-CRYROECRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@H]1C[C@@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-GHNGIAPOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1F)N1CC2CC(C1)N2
InChIKey: AQYPBNGIIYVIBQ-DWYQZRHDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 184.21, ALogP -0.08, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): C[C@@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KHONBHQKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-DFAZKQQPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-MDVIFZSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): C[C@H]1C[C@@H]1C(=O)N1CC2CC(C1)N2
InChIKey: INYNWEUTASDACG-KRTGUUSXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 180.25, ALogP 0.22, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)CC1C(=O)N1CC2CC(C1)N2
InChIKey: LJEPPQATHWQMBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 194.28, ALogP 0.61, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): O=C(C1CC1(F)F)N1CC2CC(C1)N2
InChIKey: VXQLPXYMYHKASH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR transfected in SH-EP1 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 202.2, ALogP 0.21, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc(Br)cc2)c1
InChIKey: DSTKQECXQMKQLN-WSDLNYQXSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Bacillus anthracis
UniProt: A0A6L8P2U9
Assay: Non-competitive inhibition of Bacillus anthracis IMPDH preincubated for 10 mins before IMP substrate addition by spectrophotometry
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.28, ALogP 4.7, HBA 3, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSCC/C=C/[C@@H]2CC(=O)NCc3nc(cs3)C3=N[C@@](C)(CS3)C(=O)N[C@@H](C(C)C)C(=O)O2)OC1=O
InChIKey: VXQMEGLYMWVBHB-UOLLFOIHSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 991.34, ALogP 5.22, HBA 18, HBD 4, PSA 219.5, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
InChIKey: CALHFQHOBJNLIX-RSBYQUQBSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and DTT by fluorescence assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 772.05, ALogP 5.03, HBA 14, HBD 3, PSA 174.38, QED 0.1
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)oc2nccc(N3CCC[C@@H](N)C3)c21
InChIKey: SURPJLFAOFPPJO-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 1.84, HBA 7, HBD 1, PSA 101.08, QED 0.77
Compound (SMILES): CC1(C)C(=O)N(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: DVYLRKDZWSHBKD-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 2.71, HBA 5, HBD 1, PSA 86.25, QED 0.89
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)[nH]c2nccc(N3CCC[C@@H](N)C3)c21
InChIKey: CNLMBYPZGDUYJM-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.57, HBA 6, HBD 2, PSA 103.73, QED 0.75