lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(C(N)=O)c2n1
InChIKey: JYFYGXZKZWRPDQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 407.48, ALogP 4.59, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)COC2
InChIKey: XGFXCOJGYNSRMF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.43, ALogP 4.37, HBA 5, HBD 1, PSA 51.97, QED 0.59
Compound (SMILES): Cc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(C#N)c2n1
InChIKey: YUWLRKVNMFMCDI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 389.46, ALogP 5.37, HBA 5, HBD 1, PSA 66.53, QED 0.45
Compound (SMILES): Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIKey: MQOOWCFINZYULU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 469.59, ALogP 5.63, HBA 6, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): CC(=O)N1Cc2nc(-n3c(C)cc4ccccc43)nc(NCc3ccccc3)c2C1
InChIKey: ROBRRYPDZPRDFQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.48, ALogP 4.2, HBA 5, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): CC(=O)N1CCc2nc(-n3c(C)cc4ccccc43)nc(NCc3ccccc3)c2C1
InChIKey: PUPNTPUZZJKMMS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.51, ALogP 4.25, HBA 5, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): CC(=O)N1CCc2c(nc(C3C(C)=Cc4ccccc43)nc2NCc2ccccc2)C1
InChIKey: VOGXZKBBERDQIU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 410.52, ALogP 4.54, HBA 4, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): COc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2c(n1)C(=O)N(C(=O)OC(C)(C)C)CC2
InChIKey: JSQIGASXIQKIAD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 499.57, ALogP 4.97, HBA 8, HBD 1, PSA 98.58, QED 0.41
Compound (SMILES): Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: VDNCBZCZOBNUHZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 368.48, ALogP 5.22, HBA 4, HBD 1, PSA 42.74, QED 0.54
Compound (SMILES): CCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: AKYWUJXGCGINKQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.51, ALogP 5.47, HBA 4, HBD 1, PSA 42.74, QED 0.5
Compound (SMILES): NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: MTAFCKBNFZHBAS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.5, ALogP 4.37, HBA 5, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): CC(N)c1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ZLHSSPGBVDCBAS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 397.53, ALogP 4.93, HBA 5, HBD 2, PSA 68.76, QED 0.5
Compound (SMILES): COCCOc1cccc2c(NCc3ccccc3)nc(C3C(ON)=Nc4ccccc43)nc12
InChIKey: UZNIMEGGHRXVKN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 455.52, ALogP 4.33, HBA 8, HBD 2, PSA 103.88, QED 0.3
Compound (SMILES): COCCOc1cccc2c(NCc3ccccc3)nc(-n3c(OC)nc4ccccc43)nc12
InChIKey: LIEWCJHWKCVHDV-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 455.52, ALogP 4.61, HBA 8, HBD 1, PSA 83.32, QED 0.32
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(CNC(C)=O)cc4ccccc43)nc12
InChIKey: IVFWLGIRMWMSAY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 451.53, ALogP 4.83, HBA 6, HBD 2, PSA 81.07, QED 0.37
Compound (SMILES): C=CC(=O)NCc1cc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(OC)c2n1
InChIKey: CEBWOAYPMXLMPI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 463.54, ALogP 5, HBA 6, HBD 2, PSA 81.07, QED 0.32
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(NCc2ccccc2)c2cccc(OC)c2n1
InChIKey: JLNUJNCLVHLCSZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 409.49, ALogP 5.15, HBA 6, HBD 1, PSA 64.86, QED 0.42
Compound (SMILES): COc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: OXGXATQSXZRKSZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 384.48, ALogP 4.92, HBA 5, HBD 1, PSA 51.97, QED 0.53
Compound (SMILES): OCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ZPCSRBDGCVTOBE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.48, ALogP 4.4, HBA 5, HBD 2, PSA 62.97, QED 0.54
Compound (SMILES): COCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: FJBXWIXSOMBRKC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 ATPase incubated for 15 mins by ADP Glo luminescence assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.51, ALogP 5.06, HBA 5, HBD 1, PSA 51.97, QED 0.49
Compound (SMILES): CN(C)Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: HQSPBADGOXQKRA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.55, ALogP 4.97, HBA 5, HBD 1, PSA 45.98, QED 0.49
Compound (SMILES): CC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: XQPRYJXHSYJEMS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.54, ALogP 4.55, HBA 5, HBD 2, PSA 71.84, QED 0.48
Compound (SMILES): NC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: DUICUPYRYZRGBL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.52, ALogP 4.08, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): COC(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: FUCQTRUQWXGKPW-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 441.54, ALogP 4.77, HBA 6, HBD 2, PSA 81.07, QED 0.45
Compound (SMILES): CS(=O)(=O)NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: LHAJQCUGCKICRU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 461.59, ALogP 3.96, HBA 6, HBD 2, PSA 88.91, QED 0.43
Compound (SMILES): CC(=O)C1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1
InChIKey: UIJSOBQYKAPEFB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.54, ALogP 4.19, HBA 6, HBD 2, PSA 85.83, QED 0.48
Compound (SMILES): CCN1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1
InChIKey: ZQPHAGPZGLPAFN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.54, ALogP 3.87, HBA 6, HBD 2, PSA 72, QED 0.5
Compound (SMILES): COC(=O)N1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1
InChIKey: MQTHILNXFTWCKQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 442.52, ALogP 3.62, HBA 7, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): NCc1cc2ccccc2n1-c1cc(NCc2ccccc2)c2c(n1)CN(C(N)=O)CC2
InChIKey: DLQGPEVBGMHPNF-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 426.52, ALogP 3.53, HBA 5, HBD 3, PSA 102.2, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1
InChIKey: UVKRAYIQYVFDRU-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 462.58, ALogP 2.81, HBA 7, HBD 2, PSA 106.14, QED 0.46
Compound (SMILES): CNCCN1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1
InChIKey: KJVXADYFDNEQNL-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 441.58, ALogP 3.07, HBA 7, HBD 3, PSA 84.03, QED 0.39
Compound (SMILES): CNCC(=O)N1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1
InChIKey: FWTGNERDIXOWMD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 455.57, ALogP 2.6, HBA 7, HBD 3, PSA 101.1, QED 0.4
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(/C=C/C#N)cc4ccccc43)nc12
InChIKey: HXVBBWKIRVPIEE-XYOKQWHBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 431.5, ALogP 5.73, HBA 6, HBD 1, PSA 75.76, QED 0.35
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(/C=C(/C#N)C(N)=O)cc4ccccc43)nc12
InChIKey: YFQAZGJOYGKWKS-HKWRFOASSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 474.52, ALogP 4.59, HBA 7, HBD 2, PSA 118.85, QED 0.26
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(/C=C/S(C)(=O)=O)cc4ccccc43)nc12
InChIKey: PVXIJZLKROZTIT-FOCLMDBBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: ADP Glo Assay: The ATPase assay is performed according the following protocol: Purified enzyme (20 nM p97), substrate (20 uM ATP) and a dose titration of compounds are mixed in buffer (50 mM TRIS pH 7.5, 20 mM MgCl2, 0.02% TX-100, 1 mM DTT, 0.2% (v/v) glycerol) and incubated at 37 C. for 15 minutes. The reaction is terminated and the level of product generated is measured using the ADP Glo Assay Kit (Promega, Madison Wis.).
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 484.58, ALogP 5.21, HBA 7, HBD 1, PSA 86.11, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c3ccccc3c(=O)n(CCCO)c2c1
InChIKey: KDOUIRSARHGGIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Chemiluminescent PARP Assay: PARP assays are conducted using a chemiluminescent PARP assay kit (Trevigen). Briefly, reactions are performed in Histone-coated strip wells, by adding 10 microliters test compound dissolved in 1x PARP Buffer (prepared by mixing 20x PARP buffer diluted with high-purity water) and 15 microliters diluted PARP-HSA enzyme (diluted in 1x PARP buffer, 0.1 unit per well) to 25 microliters PARP cocktail (prepared from 10x PARP cocktail and 10x activated DNA, both 2.5 microliters per well and 20 microliters per well of 1x PARP buffer). The reactions are incubated at ambient temperature for 60 minutes, then the liquid was removed. After washing the wells four times with PBS (200 ul), 50 microliters of STREP-HRP (Horseradish Peroxidase) solution (diluted 500-fold in 1x Strep-Diluent) was added and the reactions were allowed to incubate for 30 minutes at ambient temperature.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 297.31, ALogP 2.24, HBA 4, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(OCCCO)c1ccccc12
InChIKey: FPKDRTWKHDPOQA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Chemiluminescent PARP Assay: PARP assays are conducted using a chemiluminescent PARP assay kit (Trevigen). Briefly, reactions are performed in Histone-coated strip wells, by adding 10 microliters test compound dissolved in 1x PARP Buffer (prepared by mixing 20x PARP buffer diluted with high-purity water) and 15 microliters diluted PARP-HSA enzyme (diluted in 1x PARP buffer, 0.1 unit per well) to 25 microliters PARP cocktail (prepared from 10x PARP cocktail and 10x activated DNA, both 2.5 microliters per well and 20 microliters per well of 1x PARP buffer). The reactions are incubated at ambient temperature for 60 minutes, then the liquid was removed. After washing the wells four times with PBS (200 ul), 50 microliters of STREP-HRP (Horseradish Peroxidase) solution (diluted 500-fold in 1x Strep-Diluent) was added and the reactions were allowed to incubate for 30 minutes at ambient temperature.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.31, ALogP 2.85, HBA 4, HBD 2, PSA 79.65, QED 0.56
Compound (SMILES): O=c1[nH]c2cc(-c3nnn[nH]3)ccc2c2ccccc12
InChIKey: AKNIDSUYOQTONF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.26, ALogP 1.86, HBA 4, HBD 2, PSA 87.32, QED 0.51
Compound (SMILES): O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
InChIKey: FNBQKJSMQWRTEK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 240.22, ALogP 1.77, HBA 3, HBD 2, PSA 83.05, QED 0.63
Compound (SMILES): COC(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12
InChIKey: OKXJYDKHLBHDPH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 254.25, ALogP 1.86, HBA 4, HBD 1, PSA 72.05, QED 0.53
Compound (SMILES): CN(C)CCNc1nc2cc(C(=O)O)ccc2c2ccccc12
InChIKey: CUQOJIUJNZQCDE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 3.06, HBA 4, HBD 2, PSA 65.46, QED 0.71
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(Cl)c1ccsc12
InChIKey: BVIRSYKUGCSJIL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.73, ALogP 3.89, HBA 4, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): O=C(NCCCO)c1ccc2c(c1)nc(NCCCO)c1ccsc12
InChIKey: NMTBSSZOVGFFHA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 2.36, HBA 6, HBD 4, PSA 94.48, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)c2cc(F)cc(F)c2)cc2c3c(oc12)CCNC3
InChIKey: KMQOXWNGOBWBOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 363.38, ALogP 3.5, HBA 4, HBD 1, PSA 59.31, QED 0.76
Compound (SMILES): Cc1cc(S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc2c3c(oc12)CCNC3
InChIKey: RVDKSLLZDKIBEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 396.3, ALogP 4.53, HBA 4, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc(F)c(F)c2)cc2c3c(oc12)CCNC3
InChIKey: CBCDJHVODNSQPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.38, ALogP 3.5, HBA 4, HBD 1, PSA 59.31, QED 0.71
Compound (SMILES): Cc1cc(S(=O)(=O)c2cccc(F)c2)cc2c3c(oc12)CCNC3
InChIKey: HXCNHNQZLSEULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 345.39, ALogP 3.36, HBA 4, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): Cc1cc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2c3c(oc12)CCNC3
InChIKey: NNXSQSVMNHMDQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 395.4, ALogP 4.24, HBA 4, HBD 1, PSA 59.31, QED 0.71
Compound (SMILES): Cc1cc(S(=O)(=O)c2cccc(OC(F)F)c2)cc2c3c(oc12)CCNC3
InChIKey: UFEQNTPDDQNGFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 393.41, ALogP 3.82, HBA 5, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc(F)cc2)cc2c3c(oc12)CCNC3
InChIKey: GEGVHCDXJSIQKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 345.39, ALogP 3.36, HBA 4, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc3sccc3c2)cc2c3c(oc12)CCNC3
InChIKey: JTTIDZZIULKCCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 383.49, ALogP 4.43, HBA 5, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(C(F)(F)F)c2oc3c(c2c1)CNCC3
InChIKey: OXFSMYLATSYYSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.38, ALogP 3.93, HBA 4, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cc(F)c2oc3c(c2c1)CNCC3
InChIKey: ITSDCDYPCXSZHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.36, ALogP 3.19, HBA 4, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2cc(F)cc(F)c2)cc2c3c(oc12)CCNC3
InChIKey: COTOBORSWFRBFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: For binding analysis vs. the human receptor, samples were incubated in 50 mM Tris-HCl, pH 7.5, 5 mM MgCl2, 1 mM EDTA (4% DMSO final) with 10 nM [N-methyl-3H]-LSD (Perkin Elmer), 2.5 ng of human 5-HT6 receptor membranes (Millipore) and 50 ug SPA beads (PVT-PEI-WGA, GE Healthcare) per well in a final volume of 0.2 mL. For binding analysis vs. the rat receptor, samples were incubated in the same buffer with 3.5 nM [N-methyl-3H]-LSD, 50 ug of rat 5-HT6 receptor membranes (Perkin Elmer) and 0.4 mg SPA beads (PVT-PEI-WGA Type B, GE Healthcare) per well also in a final volume of 0.2 mL. Binding reactions were performed in PicoPlate96 microtiter plates (Perkin Elmer) by consecutively adding 50 uL of each competing compound or buffer, SPA beads, radioligand and 5-HT6 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm, followed by incubation in the dark for 10 min.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.37, ALogP 3.06, HBA 5, HBD 1, PSA 83.1, QED 0.75