lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cocn1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIKey: ODTSRJLUDZZQGN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 383.34, ALogP 0.86, HBA 8, HBD 2, PSA 123.63, QED 0.51
Compound (SMILES): Cn1cc(CNC(=O)c2cc(-n3cnn(Cc4ccc(F)cc4)c3=O)n[nH]2)cn1
InChIKey: OPDPICGOZXKSOI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 396.39, ALogP 0.61, HBA 8, HBD 2, PSA 115.42, QED 0.5
Compound (SMILES): CNC(=O)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIKey: UYKHXPYWHGPAIQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water after 20 hrs by scintillation counting analysis
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.3, ALogP 0.3, HBA 6, HBD 2, PSA 97.6, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1(O)C3C4c5ccccc5C(c5ccccc54)C3C(=O)N1CC2
InChIKey: YXJBDGXZWVSZSH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 1634.7 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.51, ALogP 3.77, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): COc1ccc(OC)c2c1CCN1C(=O)c3ccccc3C21O
InChIKey: MTFONUQQGGUXIO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 1279.7 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.34, ALogP 1.91, HBA 4, HBD 1, PSA 59, QED 0.92
Compound (SMILES): COc1cc2c(cc1OC)C1(O)c3ccccc3C(=O)N1CC2
InChIKey: USBUYMLEUONOGV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 865.3 nM (pChEMBL 6.059999942779541)
Descriptors: MW 311.34, ALogP 1.91, HBA 4, HBD 1, PSA 59, QED 0.92
Compound (SMILES): COc1ccc2c(c1OC)CCN1C(=O)c3ccccc3C21O
InChIKey: ODHKDHSOPMWCFO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 983.4 nM (pChEMBL 6.010000228881836)
Descriptors: MW 311.34, ALogP 1.91, HBA 4, HBD 1, PSA 59, QED 0.92
Compound (SMILES): COc1cc2c(cc1O)C1(O)c3ccccc3C(=O)N1CC2
InChIKey: QDNPXRZHFSFVJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 216.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 297.31, ALogP 1.61, HBA 4, HBD 2, PSA 70, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCN1C(=O)c3ccccc3C21O
InChIKey: BALDTJMJEIRONH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 1075.6 nM (pChEMBL 5.96999979019165)
Descriptors: MW 281.31, ALogP 1.9, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C1c2ccccc2C2(O)c3ccc(Br)cc3CCN12
InChIKey: LVDCZNLRGFITMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 138.5 nM (pChEMBL 6.860000133514404)
Descriptors: MW 330.18, ALogP 2.65, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CCN1C(=O)c3ccccc3C21O
InChIKey: TYGRLQCEEQQXHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 976.5 nM (pChEMBL 6.010000228881836)
Descriptors: MW 265.31, ALogP 2.2, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): COc1cc2c(c(OC)c1)C1CCC(=O)N1CC2
InChIKey: KHTWOVBNKKCXDV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 1371.4 nM (pChEMBL 5.860000133514404)
Descriptors: MW 247.29, ALogP 1.92, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc2c(c1OC)CCN1C(=O)CCCC21
InChIKey: AAZLWQFGWZWJMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of NAD+ by homogenous fluorescence plate assay
Measurement: IC50 = 564.8 nM (pChEMBL 6.25)
Descriptors: MW 261.32, ALogP 2.31, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccncc2o1
InChIKey: KZKCTZCUWQKAIU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.44, ALogP 1.78, HBA 6, HBD 1, PSA 101.74, QED 0.7
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2cnccc2[nH]1
InChIKey: QWQIONDXHVTLHD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 400.46, ALogP 1.51, HBA 5, HBD 2, PSA 104.39, QED 0.68
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccncc2s1
InChIKey: DANBCPVGQGERJP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.51, ALogP 2.25, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1cc2ccncc2o1
InChIKey: HVRSBMCJBCVOPS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.46, ALogP 2.71, HBA 6, HBD 1, PSA 98.5, QED 0.71
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1cc2cnccc2[nH]1
InChIKey: MCVGFFWNPOEQQF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 399.47, ALogP 2.45, HBA 5, HBD 2, PSA 101.15, QED 0.69
Compound (SMILES): CC(C)N1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: TXIXKAUJLKFFFX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 441.55, ALogP 3.4, HBA 6, HBD 1, PSA 92.51, QED 0.63
Compound (SMILES): CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: FJWQSGSAPLRSAJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.58, ALogP 3.65, HBA 6, HBD 1, PSA 92.51, QED 0.58
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: ULGUHGGFMDWSJN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 455.54, ALogP 2.39, HBA 7, HBD 1, PSA 101.74, QED 0.61
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HKRNGLFQUVCSOL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.59, ALogP 3.17, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2cnccc2[nH]1
InChIKey: LAQHWPIUUQIIKZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482.61, ALogP 2.91, HBA 6, HBD 2, PSA 104.39, QED 0.56
Compound (SMILES): CC(C)N1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: UGJZPSBSNHEFMR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 425.55, ALogP 3.74, HBA 5, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): O=C(NCc1ccc([S+]([O-])C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HLGKTDVGIKUXHU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.59, ALogP 3.51, HBA 6, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): N=S(=O)(c1ccccc1)c1ccc(CNC(=O)c2cc3ccncc3o2)cc1
InChIKey: BGXXRPXOHFDRGL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.45, ALogP 4.22, HBA 5, HBD 2, PSA 96.05, QED 0.53
Compound (SMILES): CN=S(=O)(c1ccccc1)c1ccc(CNC(=O)c2cc3ccncc3o2)cc1
InChIKey: SBTFVXGFLOHBSX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.48, ALogP 4.27, HBA 5, HBD 1, PSA 84.56, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: HZPPXKHQSQRMEJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.45, ALogP 3.29, HBA 6, HBD 1, PSA 102.16, QED 0.54
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: GCBARIQAGXVYET-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.48, ALogP 3.37, HBA 7, HBD 1, PSA 107.09, QED 0.51
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: BGNOECVQVUFFHE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.48, ALogP 3.2, HBA 7, HBD 1, PSA 107.09, QED 0.49
Compound (SMILES): O=C(NCc1ncc(S(=O)(=O)c2ccccc2)cn1)c1cc2ccncc2o1
InChIKey: OISRJPBZPITEKX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.41, ALogP 2.38, HBA 7, HBD 1, PSA 115.05, QED 0.55
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cn1)c1cc2ccncc2o1
InChIKey: RCUGGCISYMKRIG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.42, ALogP 2.99, HBA 6, HBD 1, PSA 102.16, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cn1)c1cc2ccncc2o1
InChIKey: BMGVWAHHJUGSGT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 461.42, ALogP 4, HBA 6, HBD 1, PSA 102.16, QED 0.48
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: GUOKRDAMSCOAIA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.4, ALogP 3.26, HBA 6, HBD 1, PSA 102.16, QED 0.52
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2cnccc2[nH]1
InChIKey: XHYCUBHLLDKHDF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.42, ALogP 3, HBA 5, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: KVJGMFFMXAMGOU-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 408.44, ALogP 2.69, HBA 7, HBD 1, PSA 115.05, QED 0.54
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: LOBWMLUMWDKDBA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 425.47, ALogP 2.76, HBA 8, HBD 1, PSA 119.98, QED 0.5
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4cnccc4[nH]3)nc2)cn1
InChIKey: ZTHUGTHJUXQHNY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.49, ALogP 2.5, HBA 7, HBD 2, PSA 122.63, QED 0.49
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4s3)nc2)cn1
InChIKey: KUXPZTAQCRKPDT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.54, ALogP 3.23, HBA 8, HBD 1, PSA 106.84, QED 0.49
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: DZFCBWGZQNGTQH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT Enzymatic Reaction. The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100x stock. Buffer A (89 uL) containing 33 nM of NAMPT protein was added to 1 uL of 100x compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 uL of 10x substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 uM NAM, 100 pM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5'-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 uL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 uM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 425.47, ALogP 2.59, HBA 8, HBD 1, PSA 119.98, QED 0.48
Compound (SMILES): CCCCN(Cc1ccccc1)C[C@H](O)CN1CN(c2ccc(F)cc2)C2(CCN(CC3CCCCCCC3)CC2)C1=O
InChIKey: CNCKCYYECLIANE-UMSFTDKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 592.84, ALogP 6.29, HBA 5, HBD 1, PSA 50.26, QED 0.31
Compound (SMILES): COc1ccc(CNC[C@H](O)CN2CN(c3ccccc3)C3(CCN(CCc4ccccc4-c4cccs4)CC3)C2=O)cc1
InChIKey: VZCPVUYGEXPLKF-HKBQPEDESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 610.82, ALogP 5.26, HBA 7, HBD 2, PSA 68.28, QED 0.23
Compound (SMILES): COc1ccc(CNC[C@@H](O)CN2CN(c3ccccc3)C3(CCN(CCc4ccccc4-c4cccs4)CC3)C2=O)cc1
InChIKey: VZCPVUYGEXPLKF-WJOKGBTCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 610.82, ALogP 5.26, HBA 7, HBD 2, PSA 68.28, QED 0.23
Compound (SMILES): CCCCN(Cc1ccccc1)C[C@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
InChIKey: VFAQYCMSJSCDCB-DHUJRADRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 99.7 nM (pChEMBL 7)
Descriptors: MW 636.91, ALogP 6.76, HBA 6, HBD 1, PSA 50.26, QED 0.17
Compound (SMILES): CCCCN(Cc1ccccc1)C[C@@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
InChIKey: VFAQYCMSJSCDCB-PGUFJCEWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 636.91, ALogP 6.76, HBA 6, HBD 1, PSA 50.26, QED 0.17
Compound (SMILES): O=C1N(C[C@@H](O)CNCc2cccs2)CN(c2ccccc2)C12CCN(CCc1ccccc1-c1cccs1)CC2
InChIKey: FGDSEXAUHUQZAZ-NDEPHWFRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 586.83, ALogP 5.31, HBA 7, HBD 2, PSA 59.05, QED 0.25
Compound (SMILES): O=C1N(C[C@H](O)CNCc2cccs2)CN(c2ccccc2)C12CCN(CCc1ccccc1-c1cccs1)CC2
InChIKey: FGDSEXAUHUQZAZ-MUUNZHRXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 586.83, ALogP 5.31, HBA 7, HBD 2, PSA 59.05, QED 0.25
Compound (SMILES): Cc1ccccc1CNC[C@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
InChIKey: QANXQUIDCAPTKB-YTTGMZPUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 594.83, ALogP 5.56, HBA 6, HBD 2, PSA 59.05, QED 0.24
Compound (SMILES): Cc1ccccc1CNC[C@@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
InChIKey: QANXQUIDCAPTKB-JGCGQSQUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 594.83, ALogP 5.56, HBA 6, HBD 2, PSA 59.05, QED 0.24
Compound (SMILES): COc1ccc(CCNC[C@@H](O)CN2CN(c3ccccc3)C3(CCN(CCc4ccccc4-c4cccs4)CC3)C2=O)cc1OC
InChIKey: GAVAKABTULYXGB-JGCGQSQUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 654.88, ALogP 5.31, HBA 8, HBD 2, PSA 77.51, QED 0.18
Compound (SMILES): CC(C)(C)NC[C@@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O
InChIKey: SKSGDFOLUKOKPF-HHHXNRCGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 546.78, ALogP 4.85, HBA 6, HBD 2, PSA 59.05, QED 0.4
Compound (SMILES): COc1ccc(CCNC[C@H](O)CN2CN(c3ccc(F)cc3)C3(CCN(CC4CCCCCCC4)CC3)C2=O)cc1OC
InChIKey: ABBBAYMZEUIFIL-HKBQPEDESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 610.82, ALogP 4.84, HBA 7, HBD 2, PSA 77.51, QED 0.33
Compound (SMILES): Cc1cccc(SC[C@H](O)CN2CN(c3ccc(F)cc3)C3(CCN(CC4CCCCCCC4)CC3)C2=O)c1
InChIKey: RBTSZBUESSRYSB-GDLZYMKVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 553.79, ALogP 6.09, HBA 5, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): COc1ccc(CCOC[C@H](O)CN2CN(c3ccc(F)cc3)C3(CCN(CC4CCCCCCC4)CC3)C2=O)cc1OC
InChIKey: MQYSDUGGEGGHKZ-WJOKGBTCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 611.8, ALogP 5.26, HBA 7, HBD 1, PSA 74.71, QED 0.33
Compound (SMILES): Cc1ccc(CN(C[C@H](O)CN2CN(c3ccc(F)cc3)C3(CCN(CC4CCCCCCC4)CC3)C2=O)C(=O)[C@H](N)C(C)C)cc1
InChIKey: RHGVMMATHCBHBC-OIDHKYIRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-nociceptin from human ORL1 expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 649.9, ALogP 5.31, HBA 6, HBD 2, PSA 93.35, QED 0.34
Compound (SMILES): O=C(CCc1cn(CC(O)CN2CCCCC2)c2ccccc12)c1ccccc1
InChIKey: MHSBQWAPDZNAST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.53, ALogP 4.3, HBA 4, HBD 1, PSA 45.47, QED 0.58
Compound (SMILES): CCN(CC)CC(O)Cn1cc(C(=O)O)c2ccccc21
InChIKey: JZGUHPFQSABXEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 2, PSA 65.7, QED 0.82
Compound (SMILES): O=C(O)c1cn(CC(O)CN2CCCCC2)c2ccccc12
InChIKey: FJZAHNJWHBXOJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.37, ALogP 2.19, HBA 4, HBD 2, PSA 65.7, QED 0.89
Compound (SMILES): O=C(O)c1cn(CC(O)CN2CCCC2)c2ccccc12
InChIKey: ZIVMVDLFRZESTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 288.35, ALogP 1.8, HBA 4, HBD 2, PSA 65.7, QED 0.88
Compound (SMILES): CN1CCN(CC(O)Cn2cc(C(=O)O)c3ccccc32)CC1
InChIKey: FZBGHMKUJJAGBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 317.39, ALogP 0.95, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): CCN(CC)CC(O)Cn1cc(CC(=O)O)c2ccccc21
InChIKey: XATBCOLGACXQQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 304.39, ALogP 1.97, HBA 4, HBD 2, PSA 65.7, QED 0.78
Compound (SMILES): O=C(O)Cc1cn(CC(O)CN2CCCCC2)c2ccccc12
InChIKey: HNOLYVYDGDGIDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 316.4, ALogP 2.12, HBA 4, HBD 2, PSA 65.7, QED 0.86
Compound (SMILES): O=C(O)Cc1cn(CC(O)CN2CCCC2)c2ccccc12
InChIKey: VFXXPAORMIDACS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 302.37, ALogP 1.73, HBA 4, HBD 2, PSA 65.7, QED 0.85
Compound (SMILES): CN1CCN(CC(O)Cn2cc(CC(=O)O)c3ccccc32)CC1
InChIKey: IUESHCGRXYXZSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 331.42, ALogP 0.88, HBA 5, HBD 2, PSA 68.94, QED 0.82
Compound (SMILES): O=C(O)Cc1cn(CC(O)CN2CCOCC2)c2ccccc12
InChIKey: JHYRCHZGDMGSLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 318.37, ALogP 0.96, HBA 5, HBD 2, PSA 74.93, QED 0.83
Compound (SMILES): O=C(O)CCc1cn(CC(O)CN2CCCCC2)c2ccccc12
InChIKey: OIKYUBXQDWHHJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 330.43, ALogP 2.51, HBA 4, HBD 2, PSA 65.7, QED 0.82
Compound (SMILES): O=C(O)CCc1cn(CC(O)CN2CCCC2)c2ccccc12
InChIKey: OQQFXVWSINWEED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant Plk1 (unknown origin) preincubated for 30 mins before recombinant Cdc25C substrate addition by ADP-Glo kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 316.4, ALogP 2.12, HBA 4, HBD 2, PSA 65.7, QED 0.82
Compound (SMILES): O=C1C=CC(=C(c2ccc(O)cc2)c2c(-c3ccc(O)cc3)ccc(CO)c2C#Cc2ccc(O)cc2)C=C1
InChIKey: SJSFYXIEVFIZJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 512.56, ALogP 5.86, HBA 5, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): COc1ccc(C(=C2C=CC(=O)C=C2)c2c(-c3ccc(O)cc3)ccc(CO)c2C#Cc2ccc(O)cc2)cc1
InChIKey: LPEPBNUNFHGLSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 526.59, ALogP 6.16, HBA 5, HBD 3, PSA 86.99, QED 0.27
Compound (SMILES): OCc1ccc(-c2ccc(O)cc2O)c(C(O)(c2ccc(O)cc2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
InChIKey: LSGGNLNEYGRGJO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 546.58, ALogP 5.06, HBA 7, HBD 7, PSA 141.61, QED 0.12
Compound (SMILES): COCc1ccc(-c2ccc(O)cc2O)c(C(O)(c2ccc(O)cc2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
InChIKey: VUZJHKHDRPDRJZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 560.6, ALogP 5.71, HBA 7, HBD 6, PSA 130.61, QED 0.12
Compound (SMILES): O=C(O)c1nnc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: BZSZIAUVTZTLRS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.26, ALogP 3.1, HBA 4, HBD 1, PSA 76.22, QED 0.79
Compound (SMILES): C=CC(C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@H]1O[C@]12C
InChIKey: ODARRAGDSAHHEW-WETOVQBQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.49, ALogP 3.68, HBA 3, HBD 2, PSA 52.99, QED 0.61
Compound (SMILES): C=CC(C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12
InChIKey: KARUSPOBGJZEMI-INTGFUSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus cerebellum membranes by liquid scintillation counting
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 304.47, ALogP 4.68, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)c(C)c3)C2)c1
InChIKey: ZQKXDCSHFOFDEM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 408.48, ALogP 3.95, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(Oc3ccc(F)c(C)c3)C2)c1
InChIKey: DWNGYLPZNZQAKK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 394.45, ALogP 3.71, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(Oc3cccc4ccccc34)C2)c1
InChIKey: XGJFQXRSZAUGJO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by radioligand displacement assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.49, ALogP 4.41, HBA 5, HBD 0, PSA 60.25, QED 0.5