lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H]2[C@H](O)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: PONNCRQNJCYCMA-IZLXSDGUSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 521.61, ALogP 3.93, HBA 7, HBD 2, PSA 97.69, QED 0.35
Compound (SMILES): N[C@@H](C(=O)O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CBZCVWNKLHGQPT-MUCZFFFMSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 350.46, ALogP 3.38, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): N[C@H](C(=O)O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CBZCVWNKLHGQPT-BHDTVMLSSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 350.46, ALogP 3.38, HBA 3, HBD 2, PSA 66.56, QED 0.8
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-GBNZRNLASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H]1[C@H](N)C(=O)O)c1sccc1C.O=C(O)C(F)(F)F
InChIKey: FVHGKVCPIMIGJK-PPPUBMIESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.57, ALogP 4.12, HBA 5, HBD 2, PSA 66.56, QED 0.75
Compound (SMILES): COc1ccc(-c2c(Cl)c3cc(C#N)c(C#N)cc3n2C)cc1
InChIKey: SSYGEVWUKMRPPP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.77, ALogP 4.25, HBA 4, HBD 0, PSA 61.74, QED 0.71
Compound (SMILES): Cc1ccc(-c2c(Cl)c3cc(C#N)c(C#N)cc3n2C)cc1
InChIKey: OKQOBFRHBVJGQU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.77, ALogP 4.55, HBA 3, HBD 0, PSA 52.51, QED 0.66
Compound (SMILES): Cn1c(-c2cccs2)c(Cl)c2cc(C#N)c(C#N)cc21
InChIKey: AWFDTQKILWJQCK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.77, ALogP 4.3, HBA 4, HBD 0, PSA 52.51, QED 0.67
Compound (SMILES): N#Cc1cc2c(Br)c(-c3ccccc3)n(O)c2cc1C#N
InChIKey: RWLZERFFAVQFOV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 338.16, ALogP 4.05, HBA 4, HBD 1, PSA 72.74, QED 0.68
Compound (SMILES): COc1ccc(-c2c(Br)c3cc(C#N)c(C#N)cc3n2O)cc1
InChIKey: IHPZOJYPEQMPBC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.19, ALogP 4.06, HBA 5, HBD 1, PSA 81.97, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(Br)c3cc(C#N)c(C#N)cc3n2O)cc1
InChIKey: WUMUZUPIBIVQCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.19, ALogP 4.36, HBA 4, HBD 1, PSA 72.74, QED 0.66
Compound (SMILES): COc1ccc(-c2c(Br)c3cc(C#N)c(C#N)cc3n2OC)cc1
InChIKey: RPKOUXHEVTYOMW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.22, ALogP 3.88, HBA 5, HBD 0, PSA 70.97, QED 0.69
Compound (SMILES): N#Cc1cc2[nH]c(-c3ccccc3)c(Cl)c2cc1C#N
InChIKey: ANZXDQPIAVWTPJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 277.71, ALogP 4.23, HBA 2, HBD 1, PSA 63.37, QED 0.72
Compound (SMILES): COc1ccc(-c2[nH]c3cc(C#N)c(C#N)cc3c2Cl)cc1
InChIKey: RTFXNOSCBHDQDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.74, ALogP 4.24, HBA 3, HBD 1, PSA 72.6, QED 0.77
Compound (SMILES): Cc1ccc(-c2[nH]c3cc(C#N)c(C#N)cc3c2Cl)cc1
InChIKey: FIBHVVXOARTKSF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 291.74, ALogP 4.54, HBA 2, HBD 1, PSA 63.37, QED 0.72
Compound (SMILES): N#Cc1cc2[nH]c(-c3cccs3)c(Cl)c2cc1C#N
InChIKey: NRGIGBYTHOFURI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.74, ALogP 4.29, HBA 3, HBD 1, PSA 63.37, QED 0.72
Compound (SMILES): Cn1c(-c2ccccc2)c(Cl)c2cc(C#N)c(C#N)cc21
InChIKey: IXVDRYMYJRDECO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.74, ALogP 4.24, HBA 3, HBD 0, PSA 52.51, QED 0.67
Compound (SMILES): N#Cc1ccc(OC/C=C/c2ccccc2)cc1C#N
InChIKey: HWZWTQAGSPYDRR-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline formation by spectrofluorometric analysis
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.3, ALogP 3.52, HBA 3, HBD 0, PSA 56.81, QED 0.84
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-JFZJXZSWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1)NCCO
InChIKey: UNRIGVDTQLYALV-KDVHFMHWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates in absence of phenylmethanesulfonyl fluoride
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 429.56, ALogP 2.33, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(I)cc1)NCCO
InChIKey: TZXZORUWGBHWJS-FSQOZOHOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates in absence of phenylmethanesulfonyl fluoride
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 555.45, ALogP 2.93, HBA 5, HBD 4, PSA 106.86, QED 0.17
Compound (SMILES): C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-HCYDWMJFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates in absence of phenylmethanesulfonyl fluoride
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): C[C@@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
InChIKey: QTGHHNITLPXNNJ-RBVJCRBRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates in absence of phenylmethanesulfonyl fluoride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.28
Compound (SMILES): O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCCO
InChIKey: RXPXTMLAYCKJDG-IFIHJMSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain homogenates in absence of phenylmethanesulfonyl fluoride
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 443.58, ALogP 2.72, HBA 5, HBD 4, PSA 106.86, QED 0.26
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)cc3)CC2)C1
InChIKey: YDUJRZJIOJAZTL-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 537.04, ALogP 4.46, HBA 5, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cccc(F)c4)cc3)CC2)C1
InChIKey: YIIREBCUCVVAIY-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 537.04, ALogP 4.46, HBA 5, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ccccc4F)cc3)CC2)C1
InChIKey: PMQZCTFZDGONBS-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 537.04, ALogP 4.46, HBA 5, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(N3CCN(C(=O)CN4CC[C@@H](C(=O)Nc5ccc(O)c(Cl)c5)C4)CC3)cc2)cc1
InChIKey: IENGFJPUQKIIMW-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 549.07, ALogP 4.33, HBA 6, HBD 2, PSA 85.35, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cccs4)cc3)CC2)C1
InChIKey: IUPWVMNTUIGAKG-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.07, ALogP 4.38, HBA 6, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cnco4)cc3)CC2)C1
InChIKey: HMDUWHWFAVYNPC-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 509.99, ALogP 3.31, HBA 7, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: UEHPFWNLRUDPQR-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 521.02, ALogP 3.11, HBA 7, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): CCc1cnc(-c2ccc(N3CCN(C(=O)CN4CC[C@@H](C(=O)Nc5ccc(O)c(Cl)c5)C4)CC3)cc2)nc1
InChIKey: RMWIFGBVICWWOL-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 549.08, ALogP 3.67, HBA 7, HBD 2, PSA 101.9, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncc(F)cn4)cc3)CC2)C1
InChIKey: ZSGNHJPWFJETNC-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 539.01, ALogP 3.25, HBA 7, HBD 2, PSA 101.9, QED 0.46
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cncnc4)cc3)CC2)C1
InChIKey: XKSDYUASFCBQLI-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 521.02, ALogP 3.11, HBA 7, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): COc1ncc(-c2ccc(N3CCN(C(=O)CN4CC[C@@H](C(=O)Nc5ccc(O)c(Cl)c5)C4)CC3)cc2)cn1
InChIKey: AUGMYYRPPRWMQS-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 551.05, ALogP 3.12, HBA 8, HBD 2, PSA 111.13, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4cnccn4)cc3)CC2)C1
InChIKey: NQVFARZMEKKTRH-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 521.02, ALogP 3.11, HBA 7, HBD 2, PSA 101.9, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4nccs4)cc3)CC2)C1
InChIKey: LSEAABLVTDAIJS-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 526.06, ALogP 3.78, HBA 7, HBD 2, PSA 89.01, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O)c(C(F)(F)F)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: CDBJMQGDUGLIIL-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 554.57, ALogP 3.48, HBA 7, HBD 2, PSA 101.9, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)c(C2CC2)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: QKQMVRBOCXFUQB-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 526.64, ALogP 3.34, HBA 7, HBD 2, PSA 101.9, QED 0.46
Compound (SMILES): CC(C)c1cc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(c4ccc(-c5ncccn5)cc4)CC3)C2)ccc1O
InChIKey: QBSJGELDWMYNBG-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 528.66, ALogP 3.58, HBA 7, HBD 2, PSA 101.9, QED 0.45
Compound (SMILES): O=C(Nc1ccc(O)c(F)c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: MOLAWPYTNKWQIR-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 504.57, ALogP 2.6, HBA 7, HBD 2, PSA 101.9, QED 0.5
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)cc4)C3)CC2)cc1
InChIKey: LQVWBVIQGBOMPY-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 450.54, ALogP 2.2, HBA 6, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1ccccc1O
InChIKey: QWEOUVPDSNDRKX-NTEUORMPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 = 97350 nM (pChEMBL 4.010000228881836)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1cccc(O)c1
InChIKey: KSMDDSYBDLFHEC-NTEUORMPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 catalytic domain (unknown origin) assessed as reduction in hydrolysis of Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate measured for 3 mins after substrate addition by fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 3.89, HBA 6, HBD 2, PSA 74.58, QED 0.69
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: IOLSRAXZCKDSPO-FIKGOQFSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): NCC12CCC(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)(CC1)CC2
InChIKey: DCGNYZUHWDBIJK-KXJCJMOQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 518.07, ALogP 4.89, HBA 5, HBD 5, PSA 138.5, QED 0.24
Compound (SMILES): NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
InChIKey: QEAGMDVPYSGGAS-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 485.98, ALogP 4.36, HBA 5, HBD 5, PSA 138.5, QED 0.23
Compound (SMILES): NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIKey: SXHMJNGJPFLPLF-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 503.97, ALogP 4.5, HBA 5, HBD 5, PSA 138.5, QED 0.22
Compound (SMILES): Nc1nccc2c1CCC(C(=O)N[C@@H](Cc1ccccc1)c1nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]1)C2
InChIKey: ICSJXVUUSDNFIJ-YSYXNDDBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 527.03, ALogP 4.37, HBA 6, HBD 5, PSA 151.39, QED 0.22
Compound (SMILES): Nc1nccc2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
InChIKey: KWHJKKRXFUNBAJ-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523, ALogP 5.03, HBA 6, HBD 5, PSA 151.39, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(C(=O)N[C@@H](Cc3ccccc3)c3nc(-c4ccc5c(N)n[nH]c5c4)c(Cl)[nH]3)ccc12
InChIKey: QEDSKDDUNJZZHC-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 511.98, ALogP 4.36, HBA 6, HBD 6, PSA 167.18, QED 0.19
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4ccc5c(N)noc5c4)[nH]c3Cl)ccc12
InChIKey: PKSAIJQAOZGOKV-IBGZPJMESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 512.96, ALogP 4.63, HBA 7, HBD 5, PSA 164.53, QED 0.22
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)[C@H]4CC[C@H](C(N)=O)CC4)[nH]c3Cl)ccc12
InChIKey: MLQOWVBJAZKBRF-FTRWYGJKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 506.01, ALogP 3.88, HBA 5, HBD 5, PSA 155.57, QED 0.26
Compound (SMILES): C[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
InChIKey: ZTZYRDIKEKUGBU-WJPUGNRLSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.01, ALogP 5.41, HBA 4, HBD 4, PSA 112.48, QED 0.3
Compound (SMILES): NC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
InChIKey: YOBXSQWDCHADCX-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 499.96, ALogP 4, HBA 5, HBD 5, PSA 155.57, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
InChIKey: ZKWAXFOIXSJGTJ-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 470.96, ALogP 5.21, HBA 4, HBD 4, PSA 112.48, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIKey: NVCGCCVEGKNTRF-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 488.95, ALogP 5.35, HBA 4, HBD 4, PSA 112.48, QED 0.26
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIKey: BGOZTPSCMYPTTF-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.95, ALogP 5.05, HBA 5, HBD 4, PSA 121.71, QED 0.25
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c(F)c1
InChIKey: HNWLIQJSOKYYOW-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 522.94, ALogP 5.19, HBA 5, HBD 4, PSA 121.71, QED 0.23
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4cc(Cl)ccc4F)[nH]c3Cl)ccc12
InChIKey: TYIWVGOPTSLNDT-FQEVSTJZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 509.37, ALogP 5.69, HBA 4, HBD 4, PSA 112.48, QED 0.24
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4)[nH]c3Cl)ccc12
InChIKey: DENOEYKJDXUAQF-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 520.42, ALogP 5.63, HBA 4, HBD 5, PSA 124.51, QED 0.19
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4F)[nH]c3Cl)ccc12
InChIKey: SVUFFDINHVAANR-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.41, ALogP 5.76, HBA 4, HBD 5, PSA 124.51, QED 0.18
Compound (SMILES): Cc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIKey: CEGWMFKWVJHJJM-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 534.45, ALogP 5.93, HBA 4, HBD 5, PSA 124.51, QED 0.18
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4C(F)(F)F)[nH]c3Cl)ccc12
InChIKey: YLPAVYXUOMTFKQ-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.42, ALogP 6.64, HBA 4, HBD 5, PSA 124.51, QED 0.15
Compound (SMILES): COc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIKey: GGPJCMQUDHGKHP-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a at 25 degC
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 550.45, ALogP 5.63, HBA 5, HBD 5, PSA 133.74, QED 0.17
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: VFMJZJXBURKBMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 411.93, ALogP 4.52, HBA 4, HBD 1, PSA 56.14, QED 0.8
Compound (SMILES): O=C(CN1CCCCC1)N1N=C(c2ccc(Cl)cc2)CC1c1cc(Cl)ccc1O
InChIKey: QMKKGZORDAHOMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.35, ALogP 4.86, HBA 4, HBD 1, PSA 56.14, QED 0.75
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1O
InChIKey: VXFNCDGWFBSSJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 399.88, ALogP 3.06, HBA 5, HBD 1, PSA 65.37, QED 0.86
Compound (SMILES): COc1ccc(C2=NN(C(=O)CN3CCOCC3)C(c3cc(Cl)ccc3O)C2)cc1
InChIKey: UPJHUBKQULYADK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 429.9, ALogP 3.06, HBA 6, HBD 1, PSA 74.6, QED 0.79
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccc(F)cc2)CC1c1cc(Cl)ccc1O
InChIKey: WCLRZFDUWORNRO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 417.87, ALogP 3.19, HBA 5, HBD 1, PSA 65.37, QED 0.83
Compound (SMILES): O=C(CN1CCOCC1)N1N=C(c2ccc(Cl)cc2)CC1c1cc(Cl)ccc1O
InChIKey: KQFLHIIRYFUQFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.32, ALogP 3.71, HBA 5, HBD 1, PSA 65.37, QED 0.8
Compound (SMILES): O=C(CN1CCNCC1)N1N=C(c2ccc(F)cc2)CC1c1cc(Cl)ccc1O
InChIKey: LIZAKFXQSDQJAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.88, ALogP 2.77, HBA 5, HBD 2, PSA 68.17, QED 0.8
Compound (SMILES): CC1=NN(C(=O)CN2CCCCC2)C(c2cc(Cl)ccc2O)C1
InChIKey: JVICLEPGJIPPNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 55850 nM (pChEMBL 4.25)
Descriptors: MW 335.84, ALogP 3.18, HBA 4, HBD 1, PSA 56.14, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CN2CCOCC2)C(c2cc(Cl)ccc2O)C1
InChIKey: AFFAMUKKAMXZLF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 337.81, ALogP 2.03, HBA 5, HBD 1, PSA 65.37, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CN2CCCCC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: LWJNWROJQIIXOJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 49890 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.18, ALogP 4.05, HBA 4, HBD 1, PSA 56.14, QED 0.74
Compound (SMILES): CC1=NN(C(=O)CN2CCC(=O)CC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: UNUTVLHZGNPLKF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 58940 nM (pChEMBL 4.230000019073486)
Descriptors: MW 473.17, ALogP 3.23, HBA 5, HBD 1, PSA 73.21, QED 0.73
Compound (SMILES): CC1=NN(C(=O)CN2CCNCC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: PCRCQFGSXZKZRQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as inhibition constant incubated for 20 mins by spectrophotometric assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.17, ALogP 2.47, HBA 5, HBD 2, PSA 68.17, QED 0.73
Compound (SMILES): CC1=NN(C(=O)CN2CCN(CCO)CC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: KILSSDCLVZLSLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 42320 nM (pChEMBL 4.369999885559082)
Descriptors: MW 504.22, ALogP 2.18, HBA 6, HBD 2, PSA 79.61, QED 0.64
Compound (SMILES): CC1=NN(C(=O)CN2CCC(CO)CC2)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: YHAWHHABBKUBDK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as production of H2O2 incubated for 15 mins prior to substrate addition measured after 20 mins by microplate fluorescence reader analysis
Measurement: IC50 = 30080 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.21, ALogP 3.27, HBA 5, HBD 2, PSA 76.37, QED 0.68
Compound (SMILES): Cc1cc(=O)oc2cc(NCc3ccccc3O)ccc12
InChIKey: ZASPZVGMLOXOQT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate assessed as H2O2 production after 15 mins by fluorescence assay
Measurement: IC50 = 20080 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.31, ALogP 3.42, HBA 4, HBD 2, PSA 62.47, QED 0.72
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: BKCQAKQXZWKPRF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.46, ALogP 2.31, HBA 8, HBD 1, PSA 94.7, QED 0.51
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1
InChIKey: XSEGUYXQKSLRAT-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.46, ALogP 2.31, HBA 8, HBD 1, PSA 94.7, QED 0.51
Compound (SMILES): Cc1cnc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)cn1
InChIKey: QGCICRMMUPZJRA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.48, ALogP 2.01, HBA 9, HBD 1, PSA 107.59, QED 0.49
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cocn1
InChIKey: BUNQINGTAZCYJO-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.42, ALogP 1.9, HBA 9, HBD 1, PSA 107.84, QED 0.52
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ncco1
InChIKey: JDXPCOUDPIDYBT-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.42, ALogP 1.9, HBA 9, HBD 1, PSA 107.84, QED 0.52
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1nccs1
InChIKey: IQRZOMPLJJMCHC-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.49, ALogP 2.37, HBA 9, HBD 1, PSA 94.7, QED 0.51
Compound (SMILES): Cc1ncc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)s1
InChIKey: WUYMXUBFJNKBRW-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.52, ALogP 2.68, HBA 9, HBD 1, PSA 94.7, QED 0.49
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cc[nH]n1
InChIKey: YQQDINFODVIWMR-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.44, ALogP 1.64, HBA 8, HBD 2, PSA 110.49, QED 0.5
Compound (SMILES): Cc1cc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)[nH]n1
InChIKey: UACQNMPQQNWDHW-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.47, ALogP 1.95, HBA 8, HBD 2, PSA 110.49, QED 0.49
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cnn(C)c1
InChIKey: YXLBZGFGGWKRHW-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 427.47, ALogP 1.65, HBA 9, HBD 1, PSA 99.63, QED 0.5
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cn(C)cn1
InChIKey: WUXVFDRDUKEWLP-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.47, ALogP 1.65, HBA 9, HBD 1, PSA 99.63, QED 0.5
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(N)=O
InChIKey: ZDLJGSZDJWXELF-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 333.35, ALogP 1.09, HBA 7, HBD 1, PSA 95.8, QED 0.77
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: IQGJUDFNHPTCGC-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.47, ALogP 3.19, HBA 8, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): Cc1nc(-n2cnn(Cc3cc(F)cc(F)c3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: CHEATIQXHDZDGV-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.45, ALogP 2.45, HBA 8, HBD 1, PSA 94.7, QED 0.5
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)o3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: LPAJOYDKNFPBIJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.43, ALogP 2.78, HBA 9, HBD 1, PSA 107.84, QED 0.47
Compound (SMILES): Cc1nc(-n2cnn(CCOc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: UKGARQJWXPNPOQ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.49, ALogP 2.34, HBA 9, HBD 1, PSA 103.93, QED 0.44
Compound (SMILES): Cc1nc(-n2cnn(CC3CC3)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: JQKIHZZRPQRCIL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.44, ALogP 1.53, HBA 8, HBD 1, PSA 94.7, QED 0.71
Compound (SMILES): Cc1nc(-n2cnn(CC3CC3(F)F)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: VYFAQGQHDGPTQI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 406.42, ALogP 1.78, HBA 8, HBD 1, PSA 94.7, QED 0.67
Compound (SMILES): Cc1nc(-n2cnn(CCCC(F)(F)F)c2=O)sc1C(=O)NCc1cccnc1
InChIKey: VJVXNAFSDHYZBV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 426.42, ALogP 2.47, HBA 8, HBD 1, PSA 94.7, QED 0.63
Compound (SMILES): Cc1nc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)sc1C(=O)NCc1ccccn1
InChIKey: MBZKEYVPSVQGTM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.47, ALogP 3.19, HBA 8, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): Cc1nc(-n2cnn(C(C)c3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1
InChIKey: BQZCMVMHOYRQFV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 438.49, ALogP 2.87, HBA 8, HBD 1, PSA 94.7, QED 0.5
Compound (SMILES): O=C(NCc1cccnc1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIKey: FAIXKYSRYKWWGK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 393.38, ALogP 1.27, HBA 7, HBD 2, PSA 110.49, QED 0.51
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIKey: CROPIEGDJHLTST-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.38, ALogP 1.27, HBA 7, HBD 2, PSA 110.49, QED 0.51
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: 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 400.46, ALogP 1.51, HBA 5, HBD 2, PSA 104.39, QED 0.68
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: 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 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 400.46, ALogP 2.71, HBA 6, HBD 1, PSA 98.5, QED 0.71