lovingscience/chembl-v37-raw-activities huggingface dataset:
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: 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 = 104 nM (pChEMBL 6.980000019073486)
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: 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 = 71 nM (pChEMBL 7.150000095367432)
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: 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 = 43 nM (pChEMBL 7.369999885559082)
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(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 = 14.6 nM (pChEMBL 7.840000152587891)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.55, ALogP 3.74, HBA 5, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)cn1
InChIKey: GCBARIQAGXVYET-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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: 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 = 170 nM (pChEMBL 6.769999980926514)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 15 nM (pChEMBL 7.820000171661377)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: 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 = 19.9 nM (pChEMBL 7.699999809265137)
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 = 4.8 nM (pChEMBL 8.319999694824219)
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: 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 = 11.3 nM (pChEMBL 7.949999809265137)
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: 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 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: 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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 424.49, ALogP 2.5, HBA 7, HBD 2, PSA 122.63, 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: 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 = 8 nM (pChEMBL 8.100000381469727)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 990 nM (pChEMBL 6)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human Mu opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 649.9, ALogP 5.31, HBA 6, HBD 2, PSA 93.35, QED 0.34
Compound (SMILES): O=C(O)Cc1cn(CC(O)CN2CCCC2)c2ccccc12
InChIKey: VFXXPAORMIDACS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant Plk2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.37, ALogP 1.73, HBA 4, HBD 2, PSA 65.7, QED 0.85
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 = 15900 nM (pChEMBL 4.800000190734863)
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: Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
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: Noncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
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: Uncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 560.6, ALogP 5.71, HBA 7, HBD 6, PSA 130.61, QED 0.12
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: 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 > 50000 nM (pChEMBL 4.301000118255615)
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: 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 = 23500 nM (pChEMBL 4.630000114440918)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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 receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.49, ALogP 4.41, HBA 5, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](Oc3cccc4ccccc34)CC[C@H]2C)c1
InChIKey: WMNXZVYJHQFMCI-TZIWHRDSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.52, ALogP 4.8, HBA 5, HBD 0, PSA 60.25, QED 0.47
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: AQKJXQYTVDPWOS-IEBWSBKVSA-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3cnccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: HMRXGDJBJTWHMJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3ccncc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: FULUINOHYCLIMM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2ccnc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: ZWHNRJHYNBPVBD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3ncccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: NBHKKDNCENFLJU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): CC1CCC(Oc2cccc3cccnc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: NJSXHZBXICPOJY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): Cc1cc(OC2CCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc2n1
InChIKey: DSCYKMLLTNUFDH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.51, ALogP 4.2, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): CC1CCC(Oc2ccnc3ccc(Br)cc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: XCQFWIUDUARPKZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 492.38, ALogP 4.65, HBA 6, HBD 0, PSA 73.14, QED 0.41
Compound (SMILES): CC1CCC(Oc2ccnc3c(Br)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: JMDXXFJEIOYRMI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 492.38, ALogP 4.65, HBA 6, HBD 0, PSA 73.14, QED 0.41
Compound (SMILES): CC1CCC(Oc2ccnc3c(Cl)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: ZFKMJBBAZNIETE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.93, ALogP 4.54, HBA 6, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CC1CCC(Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cccnc1
InChIKey: LXALXHRACFTCLB-UYAOXDASSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 441.51, ALogP 5.51, HBA 4, HBD 0, PSA 55.32, QED 0.42
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1cnn[nH]1
InChIKey: MIPIILDBOPGOHJ-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 431.47, ALogP 4.23, HBA 5, HBD 1, PSA 84, QED 0.52
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-c1ccccn1
InChIKey: UPBHSSZIKGJTBP-RTBURBONSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 441.51, ALogP 5.51, HBA 4, HBD 0, PSA 55.32, QED 0.42
Compound (SMILES): COc1cnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc12
InChIKey: XJCZLPCRYACTDC-QZTJIDSGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 443.51, ALogP 3.9, HBA 7, HBD 0, PSA 82.37, QED 0.47
Compound (SMILES): O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
InChIKey: VCYRJXZNOOUBSE-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.43, ALogP 3.74, HBA 6, HBD 0, PSA 73.14, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc(-c2ccc(-c3ccc(-c4ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5c4)cc3)cc2)c[nH]1)C(C)C
InChIKey: UPGJLYYUAKKKAD-JVGMIBGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 817, ALogP 7.87, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: KBJUCTLVIRSYIB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CCC(c4c[nH]c5ccc(F)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: ZVKBOKGCAHHLSI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 524.64, ALogP 5.72, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: KARGDMXTCNIVCU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 545.06, ALogP 6.06, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: BDDKHBLUGIGPDV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 528.6, ALogP 5.55, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCC(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: PAVJGLXJDIPOJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 545.06, ALogP 6.06, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CCC(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12
InChIKey: PRPLEQLYVCRLFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 540.64, ALogP 5.42, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: QOFOCQZPAZVZIS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.6, ALogP 5.32, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: AJBVFXOBGJCYGI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.62, ALogP 5.63, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(F)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: BBQIACSWOIWMLF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 538.62, ALogP 5.33, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: FBQCJIVBLCYBPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: XTXUFBVLODXHFH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 526.59, ALogP 5.46, HBA 5, HBD 1, PSA 62.51, QED 0.29
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: RJRFRDSDIKJJQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.59, ALogP 5.46, HBA 5, HBD 1, PSA 62.51, QED 0.29
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: KOGOWAAONOEWOD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): Cc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12
InChIKey: BKDHHUPZMPVXQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 522.62, ALogP 5.63, HBA 5, HBD 1, PSA 62.51, QED 0.28
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(F)cc34)CC2)c(=O)n2ccccc12
InChIKey: DMJNCISKFKRKPH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.62, ALogP 5.33, HBA 6, HBD 1, PSA 71.74, QED 0.27
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: ANBNUSDRGUTSIT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 525.05, ALogP 5.83, HBA 5, HBD 1, PSA 62.51, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Cl)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: BWEIIXORLMASDA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 408.4 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.08, ALogP 6.14, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Cl)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: LTQVAYWCICYSLS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 311.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 555.08, ALogP 5.84, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: HANLZSRTUUMFHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 329.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: IUGDEVWVTVOUSA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 543.04, ALogP 5.97, HBA 5, HBD 1, PSA 62.51, QED 0.26
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: RGVYBZYQLHLRFW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 774.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 559.5, ALogP 6.49, HBA 5, HBD 1, PSA 62.51, QED 0.23
Compound (SMILES): Cc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c(=O)n2ccccc12
InChIKey: OFQIAYCTEQQROT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 739.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 539.08, ALogP 6.14, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c(=O)n2ccccc12
InChIKey: OMBFGDFIVPUVQV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 717.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 555.08, ALogP 5.84, HBA 6, HBD 1, PSA 71.74, QED 0.24
Compound (SMILES): O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: YAXAFMUKBXAQTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 839.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 569.5, ALogP 5.94, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): Cc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Br)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: HBPQTPNTWDSOAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 949.4 nM (pChEMBL 6.019999980926514)
Descriptors: MW 583.53, ALogP 6.25, HBA 5, HBD 1, PSA 62.51, QED 0.23
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CC=C(c4c[nH]c5ccc(Br)cc45)CC3)c(=O)n3ccccc23)cc1
InChIKey: QKYGOOPYFRJSMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 326.5 nM (pChEMBL 6.489999771118164)
Descriptors: MW 599.53, ALogP 5.95, HBA 6, HBD 1, PSA 71.74, QED 0.22
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: BASFZZGEGBLXOZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 603.95, ALogP 6.59, HBA 5, HBD 1, PSA 62.51, QED 0.21
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: DYNDXOFIDKOAGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 403.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 587.49, ALogP 6.08, HBA 5, HBD 1, PSA 62.51, QED 0.24
Compound (SMILES): O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: YNEOXSGSPJEFQN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 835.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 587.49, ALogP 6.08, HBA 5, HBD 1, PSA 62.51, QED 0.24
Compound (SMILES): Cc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Br)cc34)CC2)c(=O)n2ccccc12
InChIKey: GGIMIKMBBUHFGD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 879.5 nM (pChEMBL 6.059999942779541)
Descriptors: MW 583.53, ALogP 6.25, HBA 5, HBD 1, PSA 62.51, QED 0.23
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CC=C(c3c[nH]c4ccc(Br)cc34)CC2)c(=O)n2ccccc12
InChIKey: UJTGIMVZSCWDJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat brain cerebral cortex SERT by liquid scintillation counting analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 599.53, ALogP 5.95, HBA 6, HBD 1, PSA 71.74, QED 0.22
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1
InChIKey: GOIJYANVURFOJS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.52, ALogP 3.7, HBA 9, HBD 2, PSA 121.77, QED 0.37
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIKey: RYPUXQUIINZHBC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.55, ALogP 4.09, HBA 9, HBD 2, PSA 121.77, QED 0.33
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: BUFPQXRLSMHRJW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 510.6, ALogP 3.65, HBA 10, HBD 1, PSA 114.01, QED 0.36
Compound (SMILES): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: BALKWUGDCFDXGL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 524.63, ALogP 4.04, HBA 10, HBD 1, PSA 114.01, QED 0.31
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1
InChIKey: KCGNSZSHWLXFFG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.5, ALogP 3.4, HBA 9, HBD 3, PSA 132.77, QED 0.35