lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
InChIKey: IVYWKCAOPCHVMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR
Measurement: IC50 > 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 346.42, ALogP 1.45, HBA 7, HBD 2, PSA 115.27, QED 0.74
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccccc2)cc1)n1cncn1
InChIKey: RFXXESOWGZZTJX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.42, ALogP 3.81, HBA 6, HBD 1, PSA 69.04, QED 0.68
Compound (SMILES): O=Cc1ccnc2c1ccc1c(C=O)ccnc12
InChIKey: HCJOBZLFARGFLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): O=Cc1ccc2ccc3ccc(C=O)nc3c2n1
InChIKey: RHXOPVFYZBGQGA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 236.23, ALogP 2.41, HBA 4, HBD 0, PSA 59.92, QED 0.51
Compound (SMILES): Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChIKey: AHEMFMCEBIJRMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 267.72, ALogP 3.86, HBA 3, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): Cc1cccc(-c2cccc(C)n2)n1
InChIKey: OHJPGUSXUGHOGE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(C)cn2)nc1
InChIKey: PTRATZCAGVBFIQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): COc1ccnc(-c2cc(OC)ccn2)c1
InChIKey: IMEVSAIFJKKDAP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 216.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.24, QED 0.79
Compound (SMILES): Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIKey: KSACKJIWQPGKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Cc1cnc2c(ccc3cccnc32)c1
InChIKey: PBIOPYCIDCAUBZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: ZKOQRCXMSDAJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 2971 nM (pChEMBL 5.53000020980835)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: TWMXGXSGGIIQDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): COc1cccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)c1OC
InChIKey: FOTUXOOYRRRHFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 dopamine receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): COc1ccc(CCN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: KULMFBVVFDTVNX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to Histamine H2 receptor
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 339.44, ALogP 2.01, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccn1
InChIKey: ABONQAUMSMWLEK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 2961 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccnc1
InChIKey: GFQHCUYWLHSGJR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 muscarinic receptor
Measurement: Ki = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 280.37, ALogP 1.38, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): COc1ccccc1CN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: WWXCWTRLUXMAHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: LIKZWSUAMNZHAE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: GYKFQDQFKGGVKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki = 5813 nM (pChEMBL 5.239999771118164)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 muscarinic receptor
Measurement: Ki = 4157 nM (pChEMBL 5.380000114440918)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
InChIKey: AVNYJOIRGGOFFW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 muscarinic receptor
Measurement: Ki = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 309.37, ALogP 1.68, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccn1
InChIKey: ZUHLFYHHSNMSRE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 3415 nM (pChEMBL 5.46999979019165)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKKANVCCOGLUFB-DAMQFFQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 500.73, ALogP 7.6, HBA 3, HBD 1, PSA 55.12, QED 0.43
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: LXNLGYHPWSMVIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): OCC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: KBFXSDGXJYLEMW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ccccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZORCKVZAICILEF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.941 nM (pChEMBL 9.029999732971191)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 3, PSA 73.41, QED 0.4
Compound (SMILES): OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: XGFBQNCOZRNUGL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2cnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: OUNNTDMKBVTQFO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ncncc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YXXAGTZFDNFVSI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.521 nM (pChEMBL 9.279999732971191)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: RLJLWNLTEFLAEE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YTLSBLNFLAKPIK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21
InChIKey: INXUVXTYVWYKEQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 430.51, ALogP 4.11, HBA 8, HBD 2, PSA 88.33, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIKey: GSPPBEDIAJRJPI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 0.513 nM (pChEMBL 9.289999961853027)
Descriptors: MW 417.47, ALogP 4.36, HBA 8, HBD 2, PSA 96.54, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: WLRYRZNBAXGEKR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.54, ALogP 4.83, HBA 8, HBD 2, PSA 83.4, QED 0.45
Compound (SMILES): COCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: UQNGKGCQRCJBTD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.56, ALogP 5.49, HBA 8, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: GNWKATFENPQMIQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 447.56, ALogP 5.22, HBA 8, HBD 2, PSA 83.4, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: ARBDZNDJQUKKDD-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 461.59, ALogP 5.61, HBA 8, HBD 2, PSA 83.4, QED 0.39
Compound (SMILES): CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F
InChIKey: DXWVYUAWMGHOEQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 515.56, ALogP 6.15, HBA 8, HBD 2, PSA 83.4, QED 0.32
Compound (SMILES): O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: LTOLUCFUWWZXSN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A2 using FAM-cAMP as substrate incubated for 60 mins prior to substrate addition measured after 90 mins by IMAP-FRET assay
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 447.52, ALogP 4.92, HBA 8, HBD 2, PSA 100.47, QED 0.43
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: FAUOEZQOXBUMAX-CONSDPRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.83, ALogP 7.67, HBA 4, HBD 2, PSA 46.94, QED 0.22
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-ACHIHNKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
InChIKey: BDXDCBULHQLRER-PUZFROQSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 314.47, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1
InChIKey: GRHRNWSXMRDJHN-UAPYVXQJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 323.44, ALogP 3.65, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1
InChIKey: LQOGSAVOXSCLHL-RZDIXWSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 334.89, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: YMADPMQZDGZXGA-CALCHBBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 318.44, ALogP 3.39, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: DJRDLCHHQYHQQK-UKIBZPOASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 350.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FSRHSHDFSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(O[C@@H](C)C(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: UHVQDRJUQKVGRM-FYZYNONXSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.54, ALogP 5.7, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): CCCCCCCN(CCc1ccc(OCC(=O)[O-])cc1)c1nc2ccccc2o1.[Na+]
InChIKey: JLNJTZNPYKJRPB-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4-fused PPARalpha ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivation assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 410.51, ALogP 5.31, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QUFQQFYKFBCORO-HOEBCYHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 804.95, ALogP 4.5, HBA 6, HBD 6, PSA 186.72, QED 0.08
Compound (SMILES): CCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WVNSYHVZQAASSJ-GLHCAIBUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 0.369 nM (pChEMBL 9.430000305175781)
Descriptors: MW 745.92, ALogP 4.36, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCCCCCCCCCNC(=O)c1ccc(C[C@H](N)C(=O)N2Cc3ccccc3CC2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WFQWSOUNVMCTDA-JJJXQQJGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 802.03, ALogP 5.92, HBA 6, HBD 5, PSA 170.93, QED 0.06
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(C3CCCCC3)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSUOWPNLSUAGQP-YANNGAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 848.06, ALogP 6.07, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2cccc3ccccc23)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DGMKSIGFUTVKOI-FFBMCEGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc3ccccc3c2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CQOAPYWHJVMCBI-FFBMCEGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after 2 hrs
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 815.97, ALogP 5.18, HBA 6, HBD 5, PSA 170.93, QED 0.09
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC4CCN(CCCC(=O)c5ccccc5C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: SMZSZJJPCBPLCN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at EGFP-fused human M1 receptor N-terminal truncated at 17 residues expressed in HEK293 cells assessed as inhibition of carbachol induced calcium response by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 871.18, ALogP 8.29, HBA 9, HBD 1, PSA 143.07, QED 0.03
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1.Cl
InChIKey: HJCOVULGUXGGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at EGFP-fused human M1 receptor N-terminal truncated at 11 residues expressed in HEK293 cells assessed as induction of calcium response by fluorescence assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CC(C)N(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIKey: QGZAJIFGXCMZIC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIKey: AOHLEOYTKMSKPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)c1
InChIKey: DCFNZAPUZDWYSA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 245.33, ALogP 2.83, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): COc1cccc(N(Cc2cnc[nH]2)C(C)C)n1
InChIKey: HXJNMJJXCIYGOW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 246.31, ALogP 2.23, HBA 4, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccccc1
InChIKey: ZJORNDARWIBRJD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 215.3, ALogP 2.82, HBA 2, HBD 1, PSA 31.92, QED 0.85
Compound (SMILES): COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: ICUSIXLCKGVCSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1ccc(F)cc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: TWDISXDNMABOAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGLuR2 expressed in CHO cell membrane assessed as [32S]GTPgammaS after 30 mins by scintillation counting
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.91, ALogP 4.87, HBA 5, HBD 0, PSA 42.66, QED 0.6
Compound (SMILES): COc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIKey: OXFCYNMUHYQEJB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor
Measurement: Ki >= 6200 nM (pChEMBL 5.208000183105469)
Descriptors: MW 432.9, ALogP 5.01, HBA 5, HBD 0, PSA 42.66, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSIIIHISTLWEPM-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Udorn/307/1972 H3N2)
UniProt: P0DOF9
Assay: Inhibition of Influenza A virus A/Udorn/1972(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 320.33, ALogP 0.86, HBA 4, HBD 4, PSA 121.88, QED 0.54
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
InChIKey: MAKSKQQRSUORDZ-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of wild type Influenza A virus A/WSN/1933(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.38, ALogP 1.9, HBA 5, HBD 3, PSA 110.88, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: NLOONHWUUBBYCD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of wild type Influenza A virus A/WSN/1933(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 362.37, ALogP 0.38, HBA 4, HBD 6, PSA 157.76, QED 0.22
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-n3ccnc3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: RHBXPICEDSBUNF-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.55, ALogP 2.77, HBA 6, HBD 2, PSA 107.08, QED 0.48
Compound (SMILES): N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: LZRNDAKXSHXRJN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 523.6, ALogP 3.71, HBA 6, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): Cn1cncc1-c1cccc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)c1
InChIKey: TTWZAAYXZUKVPX-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 484.6, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VAZDHWYBVPKEEP-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.62, ALogP 3.43, HBA 6, HBD 2, PSA 102.15, QED 0.53
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: MIJUFTJHNXQCQF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.6, ALogP 3.71, HBA 6, HBD 2, PSA 102.15, QED 0.46
Compound (SMILES): COc1cccc(-c2csc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)n2)c1
InChIKey: YVAQZUSFWDKBNA-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 517.65, ALogP 3.44, HBA 7, HBD 2, PSA 111.38, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc(-c3ccc(F)cc3)cs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: DINSMNCBXHZOQU-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.61, ALogP 3.57, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): Cc1sc(C2(NC(=O)C[C@H](N)Cc3ccccc3F)CCS(=O)(=O)CC2)nc1-c1ccccc1
InChIKey: FKSXZNKCPISBDB-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 501.65, ALogP 3.74, HBA 6, HBD 2, PSA 102.15, QED 0.51
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIKey: XQHUNZLJGVLJKJ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco2 cell extracts using Ala-Pro-AFC as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 440.49, ALogP 2.58, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc(F)cc1
InChIKey: APTVKHQLUJFYAC-KRWDZBQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 255.34, ALogP 3.71, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1Cc2ccccc2C(c2ccc(Cl)cc2)C1
InChIKey: UIVAIANIXTWVHO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 257.76, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCOC1
InChIKey: CTBHEABMOKRVJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 349.42, ALogP 1.31, HBA 6, HBD 2, PSA 101.9, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
InChIKey: QPGQYBKAZOTPAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 365.48, ALogP 2.03, HBA 6, HBD 2, PSA 92.67, QED 0.74
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC2CCC1C2
InChIKey: IQHKHGHDPGFXAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3nccn3n2)c1)c1cccc(C(F)(F)F)c1
InChIKey: BRFOGQVFBWDQGX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by AlphaScreen analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.34, ALogP 4.79, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)S/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: GSRANTSKGOCBPU-FDYZEBBJSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 852.26, ALogP 7.92, HBA 8, HBD 4, PSA 123.38, QED 0.14
Compound (SMILES): O=C1N=C(NCCCCCCCNC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)S/C1=C\c1ccc(O)cc1
InChIKey: QKEFTSSZGOAIHL-IDUDEYGOSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 536.68, ALogP 4.87, HBA 8, HBD 4, PSA 123.38, QED 0.25
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: UQYBANUOFYJXRZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 249.75, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: BHEMPSVJQFJQIN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 465.93, ALogP 1.84, HBA 10, HBD 3, PSA 161.14, QED 0.44
Compound (SMILES): COCCOc1cnc(Nc2cnc(Cl)c(NS(C)(=O)=O)c2)c(-c2nc(C)nc(N)n2)c1
InChIKey: LPQNHUUMWHCKNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110beta expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.94, ALogP 2.01, HBA 11, HBD 3, PSA 167.13, QED 0.3
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
InChIKey: MYQDIPJMQYEWIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.86, ALogP 1.99, HBA 9, HBD 3, PSA 148.67, QED 0.54
Compound (SMILES): Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
InChIKey: KLMZZLVCEDUTEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using Phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by AlphaScreen assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 470.35, ALogP 2.49, HBA 9, HBD 3, PSA 151.91, QED 0.46
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: FRYSRHHJWNBUDF-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q6Q793
Assay: Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid as substrate incubated for 10 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 390.42, ALogP 1.43, HBA 5, HBD 5, PSA 146.76, QED 0.23
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1nnnc1C1CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZDAODXGSQUSEHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.76, ALogP 4.36, HBA 6, HBD 1, PSA 89.77, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cc(Cl)ccc1Cn1ccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGWURLOZYUXZKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 assessed as inhibition of CCL2-stimulated THP-1 cell chemotaxis in presence of 1% human serum
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 417.7, ALogP 4.09, HBA 5, HBD 1, PSA 76.88, QED 0.68
Compound (SMILES): Cc1nnnn1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JDTIJKSABSGJEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to CCR1 by 35S-gamma-GTP membrane assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.72, ALogP 3.79, HBA 6, HBD 1, PSA 89.77, QED 0.66
Compound (SMILES): Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ICBWFOBAWJKURO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Binding affinity to CCR4 by 35S-gamma-GTP membrane assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.71, ALogP 2.96, HBA 7, HBD 1, PSA 102.66, QED 0.66
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cn1ccnn1)c1ccc(Cl)s1
InChIKey: DRHNPWMFAGWFPG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of cytochrome P450 2C9
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.73, ALogP 4.15, HBA 6, HBD 1, PSA 76.88, QED 0.67
Compound (SMILES): O=C(NCCCNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C1CC1)C1CCC1
InChIKey: CJPMSUUANYLPET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Inhibition of BRSK2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.59, ALogP 3.65, HBA 7, HBD 3, PSA 91.41, QED 0.48
Compound (SMILES): Cn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: YOFJPZPGHXWQJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Inhibition of BRSK2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.47, ALogP 2.55, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12
InChIKey: ZPMXCTSMZFCELU-DEIVJSAASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 925.86, ALogP 3.86, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCc2nnn[nH]2)cc1
InChIKey: QZFJNOUHWJCUDP-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 381.82, ALogP 3.36, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QDQHDIGFEWFDGQ-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.83, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: LVFMFLDRHODBJZ-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 370.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.73