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-VSGBNLITSA-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 = 5754.4 nM (pChEMBL 5.239999771118164)
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: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
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: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells by [3H]GABA uptake assay
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
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: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 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] 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 = 129 nM (pChEMBL 6.889999866485596)
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] 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 = 19400 nM (pChEMBL 4.710000038146973)
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] 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 = 35 nM (pChEMBL 7.460000038146973)
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] 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 = 3480 nM (pChEMBL 5.460000038146973)
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] 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 = 726 nM (pChEMBL 6.139999866485596)
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] 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 = 2860 nM (pChEMBL 5.539999961853027)
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] 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 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] 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 = 121 nM (pChEMBL 6.920000076293945)
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] 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 = 4 nM (pChEMBL 8.399999618530273)
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] 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 = 14 nM (pChEMBL 7.849999904632568)
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] 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 = 118 nM (pChEMBL 6.929999828338623)
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] 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 = 142 nM (pChEMBL 6.849999904632568)
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] 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 = 642 nM (pChEMBL 6.190000057220459)
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 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 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 presence 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 presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
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 presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
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 presence of phenylmethanesulfonyl fluoride
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
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 presence 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 activated Erk2 (unknown origin) by biochemical assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
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 non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 504.57, ALogP 2.6, HBA 7, HBD 2, PSA 101.9, QED 0.5
Compound (SMILES): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1ccccc1O
InChIKey: QWEOUVPDSNDRKX-NTEUORMPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 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): O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1cccc(O)c1
InChIKey: KSMDDSYBDLFHEC-NTEUORMPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13 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 = 26910 nM (pChEMBL 4.570000171661377)
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 VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of coagulation factor 7a (unknown origin)
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 527.03, ALogP 4.37, HBA 6, HBD 5, PSA 151.39, QED 0.22
Compound (SMILES): O=C(CN1CCNCC1)N1N=C(c2ccc(F)cc2)CC1c1cc(Cl)ccc1O
InChIKey: LIZAKFXQSDQJAK-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 = 58910 nM (pChEMBL 4.230000019073486)
Descriptors: MW 416.88, ALogP 2.77, HBA 5, HBD 2, PSA 68.17, QED 0.8
Compound (SMILES): CC(C)CN1CCC(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: FJWQSGSAPLRSAJ-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 455.58, ALogP 3.65, HBA 6, HBD 1, PSA 92.51, QED 0.58
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3COC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: ULGUHGGFMDWSJN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 455.54, ALogP 2.39, HBA 7, HBD 1, PSA 101.74, QED 0.61
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)C2CCN(C3CCOCC3)CC2)cc1)c1cc2ccncc2o1
InChIKey: HKRNGLFQUVCSOL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli Rosetta(DE3) incubated for 15 mins prior to substrate addition measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 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 testosterone 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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 425.55, ALogP 3.74, HBA 5, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1
InChIKey: CIUHVWRNTOWXDH-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.58, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.56
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 testosterone 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 testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.2, HBA 7, HBD 1, PSA 107.09, QED 0.49
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 testosterone 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-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1
InChIKey: YKTUZLHYXSJRBO-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.41, ALogP 3.6, HBA 5, HBD 1, PSA 91.08, QED 0.51
Compound (SMILES): CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: LOBWMLUMWDKDBA-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 425.47, ALogP 2.76, HBA 8, HBD 1, PSA 119.98, QED 0.5
Compound (SMILES): CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1
InChIKey: DZFCBWGZQNGTQH-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 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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 592.84, ALogP 6.29, HBA 5, HBD 1, PSA 50.26, QED 0.31
Compound (SMILES): COc1ccc(CCNC[C@H](O)CN2CN(c3ccc(F)cc3)C3(CCN(CC4CCCCCCC4)CC3)C2=O)cc1OC
InChIKey: ABBBAYMZEUIFIL-HKBQPEDESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in HEK293 cells after 2 hrs by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 610.82, ALogP 4.84, HBA 7, HBD 2, PSA 77.51, QED 0.33
Compound (SMILES): O=C(O)Cc1cn(CC(O)CN2CCCC2)c2ccccc12
InChIKey: VFXXPAORMIDACS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of recombinant Plk3 (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: Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 512.56, ALogP 5.86, HBA 5, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)c(C)c3)C2)c1
InChIKey: ZQKXDCSHFOFDEM-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1R (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.48, ALogP 3.95, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2nccc3ccccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: AQKJXQYTVDPWOS-IEBWSBKVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by radioligand displacement assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 413.48, ALogP 3.89, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): C[C@@H]1CC[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: BVUZOFDSUCGTDO-IAGOWNOFSA-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 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 431.47, ALogP 4.03, HBA 6, HBD 0, PSA 73.14, QED 0.49
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 OX2 receptor expressed on CHO cell membrane assessed as inhibition of Ala-6,12 orexin-A-induced calcium increase preincubated for 5 mins prior to Ala-6,12 orexin-A addition measured at 1 sec intervals for 1 min by Fluo-4AM dye-based FLIPR assay
Measurement: IC50 = 4184 nM (pChEMBL 5.380000114440918)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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): COc1cc(C)cc(-c2nn(CC#N)cc2-c2cc(NCCCO)nc(-c3cccnc3)n2)c1
InChIKey: GOIJYANVURFOJS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 73400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 441.5, ALogP 3.4, HBA 9, HBD 3, PSA 132.77, QED 0.35
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1
InChIKey: VYYSZAXRETVINX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 455.52, ALogP 3.79, HBA 9, HBD 3, PSA 132.77, QED 0.32
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: SQHQTOOAHYXFTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 496.58, ALogP 3.35, HBA 10, HBD 2, PSA 125.01, QED 0.38
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIKey: YQMQONLFNKOWAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 510.6, ALogP 3.74, HBA 10, HBD 2, PSA 125.01, QED 0.32
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: OVDSPTSBIQCAIN-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK C1156Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 529.03, ALogP 5.4, HBA 8, HBD 2, PSA 82.62, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)NCc2cc(-c3ccccc3)[nH]n2)[C@@H](O)[C@H]1O
InChIKey: RFDAVSSCZOJXSE-VQNOAORESA-N
Target: Histone-lysine N-methyltransferase KMT5C (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y97
Assay: Inhibition of SUV420H2 (unknown origin) by HMT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.62, ALogP 0.18, HBA 12, HBD 6, PSA 203.11, QED 0.15
Compound (SMILES): Cc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIKey: JPWASSPFVOQUGD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at TRbeta (unknown origin) expressed in human HuH7 cells after 24 hrs by Gal4 CTF cell-based assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 401.46, ALogP 4.76, HBA 4, HBD 2, PSA 71.69, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C)c(OC)c(C(=O)NC3CCCCCC3)c2)cc1
InChIKey: BVCVALLHOYGUPQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 2742 nM (pChEMBL 5.559999942779541)
Descriptors: MW 367.49, ALogP 5.13, HBA 3, HBD 1, PSA 47.56, QED 0.75
Compound (SMILES): COc1c(C)cc(-c2ccccc2)cc1C(=O)NC1CCCCCC1
InChIKey: JWPRLTRMNRVCLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 2 hrs
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 337.46, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)NC1CCCCCC1
InChIKey: HTDJFIUVOFCYFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.45, ALogP 5.26, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): COc1c(C)cc(-c2ccc(F)cc2)cc1C(=O)N[C@H]1CC[C@@H](C)CC1
InChIKey: ZVABXXHXRVMFOZ-DHFPXDALSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.45, ALogP 5.12, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCCCc1cc(-c2ccc(OC)cc2)cc(C(=O)NC2CCCCCC2)c1OC
InChIKey: AUWUESCHMQVOMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human recombinant CB2 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 409.57, ALogP 6.17, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCF
InChIKey: IGCXZQHAUNGWFU-XNCYAKTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 72.81 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.68, ALogP 4.23, HBA 5, HBD 3, PSA 76.04, QED 0.49
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1CCCF
InChIKey: CREDBFDHPABKBD-MCLRFQSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 254.16 nM (pChEMBL 6.590000152587891)
Descriptors: MW 525.71, ALogP 4.62, HBA 5, HBD 3, PSA 76.04, QED 0.45
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCF)cc2CN1
InChIKey: GLYMNHHFYBKIMM-XNCYAKTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 81.33 nM (pChEMBL 7.090000152587891)
Descriptors: MW 511.68, ALogP 4.2, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1
InChIKey: IECLOJOEQKLKIS-MCLRFQSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in HEK cells after 60 mins
Measurement: Ki = 72.92 nM (pChEMBL 7.139999866485596)
Descriptors: MW 525.71, ALogP 4.59, HBA 5, HBD 3, PSA 73.83, QED 0.4
Compound (SMILES): COc1cc(-c2noc3ncn(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)ccc1OC(C)=O
InChIKey: CUFQRLPTBPJEHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of trypsin (unknown origin) using chromogenic substrate S-2222 by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.45, ALogP 2.34, HBA 10, HBD 0, PSA 125.99, QED 0.32
Compound (SMILES): COc1ccc(-c2noc3ncn(-c4ccc(C(=O)Nc5ccccn5)cc4)c(=O)c23)cc1
InChIKey: XKJLJXVWBJDJOU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of trypsin (unknown origin) using chromogenic substrate S-2222 by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.43, ALogP 3.7, HBA 8, HBD 1, PSA 112.14, QED 0.44
Compound (SMILES): CCCC/C(=C\c1cc(-c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: PBIVKAAJQBKJKW-OQKWZONESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 454.49, ALogP 7.61, HBA 2, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): CCCC/C(=C\c1cc(Oc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: AJNMKFBCNJHDHG-CAPFRKAQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 470.49, ALogP 7.73, HBA 3, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FGSHDGNNMTWCFI-CJLVFECKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 484.51, ALogP 7.52, HBA 3, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): CCCC/C(=C\c1cc(OC/C=C/c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: DJWCOLZZSVTCLG-ALAPOLCNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 510.55, ALogP 8.03, HBA 3, HBD 1, PSA 55.76, QED 0.25
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: WKHOFIOKURRMCN-RCCKNPSSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 502.5, ALogP 7.66, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Cl)c(Cl)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: ZCNGFVYKWOGJPL-XSFVSMFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 553.4, ALogP 8.83, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: JJTWGKMJWUIUPQ-DEDYPNTBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 620.51, ALogP 9.56, HBA 3, HBD 1, PSA 55.76, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cccnc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YOUIPMNBJFZTSO-KGENOOAVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 485.5, ALogP 6.92, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CCCC/C(=C\c1cc(OCc2cc3ccccc3s2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GHNMAZMUPWVZNB-PXLXIMEGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.6, ALogP 8.74, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CCCC/C(=C\c1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: XPCVJODEPBFEGY-PXLXIMEGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 635.63, ALogP 9.66, HBA 5, HBD 1, PSA 68.65, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: SQBLABNTHYWMFI-PXLXIMEGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 633.59, ALogP 9.1, HBA 5, HBD 1, PSA 77.88, QED 0.12
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(-c3csc(C)n3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GOLACKJVVQZLIL-PCLIKHOPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 581.66, ALogP 8.95, HBA 5, HBD 1, PSA 68.65, QED 0.17
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: HGXYIEKAFGIAKG-NCELDCMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 577.6, ALogP 8.71, HBA 5, HBD 1, PSA 77.88, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCc2ccc(OCCN3CCOCC3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: FDMWQCMAAAAAIA-SZXQPVLSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 613.67, ALogP 7.23, HBA 6, HBD 1, PSA 77.46, QED 0.18
Compound (SMILES): CCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: RGZUQFAMFYFJPB-SGWCAAJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 574.64, ALogP 9.15, HBA 3, HBD 1, PSA 55.76, QED 0.16
Compound (SMILES): CCCC/C(=C\c1cc(OCC2CCC(C(F)(F)F)CC2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: YQTNGMRECFIVQS-RCCKNPSSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by dual luciferase reporter gene assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 558.56, ALogP 8.69, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCC/C(=C\c1cc(OCCc2ccc(C(F)(F)F)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: VXHKYFNGENYMQY-OQKWZONESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human human PMNL assessed as reduction in 5-LO product formation pre-incubated for 15 mins before addition of arachidonic acid substrate by HPLC analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 566.54, ALogP 8.58, HBA 3, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccc4occc4c3)CO2)cc1
InChIKey: HCXUBXGZKOXSBD-AHWVRZQESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.52, ALogP 5.9, HBA 3, HBD 1, PSA 34.4, QED 0.44
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2occc2c1
InChIKey: LOCWYQPTPUGIAB-MZKUHISZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.52, ALogP 4.87, HBA 4, HBD 2, PSA 54.63, QED 0.47
Compound (SMILES): COc1cc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)ccc1O
InChIKey: HTGOQXHZORPGRQ-PFATUAPWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [ring 2,5,6-3H]dopamine reuptake in rat cerebral cortex NET
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 419.52, ALogP 3.84, HBA 5, HBD 3, PSA 70.95, QED 0.54