lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3nc4ccccc4s3)CC2)C1
InChIKey: KENWZUGTDFTDNZ-FEHRVWHQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.59, ALogP 3.68, HBA 6, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncs3)CC2)C1
InChIKey: CFKBNYUHQSQBSX-CYWCHRQTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.53, ALogP 2.52, HBA 6, HBD 3, PSA 94.56, QED 0.59
Compound (SMILES): CCc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: XXKBVJAXKISXMR-RXAXNXDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 510.58, ALogP 3.08, HBA 6, HBD 3, PSA 94.56, QED 0.53
Compound (SMILES): CC(C)c1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: YDJRIMVQYQINQR-OGAOHHHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 524.61, ALogP 3.65, HBA 6, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): CC(C)Oc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: AFUFWTIDRLJXMP-OGAOHHHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 540.61, ALogP 3.31, HBA 7, HBD 3, PSA 103.79, QED 0.47
Compound (SMILES): CSc1ncc([C@]2(O)CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)s1
InChIKey: FKLIJGDIZXHRRI-VVOJOOEHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against CCR2 in human THP-1 cells assessed as inhibition of MCP-1 induced chemotaxis after 3 hrs
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 528.62, ALogP 3.24, HBA 7, HBD 3, PSA 94.56, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3cncnc3)CC2)C1
InChIKey: ULCLNTJDAJRDRY-XYWHTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.49, ALogP 1.86, HBA 6, HBD 3, PSA 107.45, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@](O)(c3ccc(F)nc3)CC2)C1
InChIKey: IFMHKFFMKJBKQU-UILWBTOOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP-1 from CCR2 in human THP-1 cells after 2 hrs by microplate scintillation and luminescence counter analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 494.49, ALogP 2.6, HBA 5, HBD 3, PSA 94.56, QED 0.42
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CN1
InChIKey: XZWIFDZVMQYDHZ-PGRDOPGGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin IIa
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 490.99, ALogP 1.52, HBA 5, HBD 3, PSA 116.84, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1Oc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: RGDFCFNBLXTBAF-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.53, ALogP 5.21, HBA 5, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccccc1Sc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: BYCBXQPBXJURRW-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 451.59, ALogP 5.57, HBA 5, HBD 1, PSA 63.24, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccccc1[S+]([O-])c1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: YIGSMQRXKLAAOJ-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.59, ALogP 4.59, HBA 5, HBD 1, PSA 86.3, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccccc1S(=O)(=O)c1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MPULCWOKCNWWED-WYMLVPIESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 483.59, ALogP 4.25, HBA 6, HBD 1, PSA 97.38, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1OCc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: SVHUPQZCWNQSPJ-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 449.55, ALogP 5, HBA 5, HBD 1, PSA 72.47, QED 0.4
Compound (SMILES): COc1ccc(C(CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.48
Compound (SMILES): COc1ccc([C@@H](CN(C)C)[Si]2(O)CCCCC2)cc1
InChIKey: KIXBFSFRCBHKLN-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 4715 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.48
Compound (SMILES): O=C(CCCN1CC[Si](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IMFLKRNUSHCDBK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of human dopamine D5 receptor
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 391.95
Compound (SMILES): COc1cccc(Sc2ccccc2N2CCNCC2)c1OC.Cl
InChIKey: CDEZIFKSLJMFDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1cccc(Sc2ccccc2N2CCNCC2)c1Cl
InChIKey: JTQUHGRGBNXQDN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1cccc(Sc2ccccc2N2CCNCC2)c1C.Cl
InChIKey: HHVBUSGGPUQAOP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)c(OC)c1.Cl
InChIKey: ZTLVPNGMZUOVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1
InChIKey: RJOWFEDJGNNCDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JOJYHYRCIYAVHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity at human 5HT1B receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
InChIKey: AYFCXRDVVSZQJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 334.87, ALogP 3.91, HBA 4, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1cc(C)ccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: PQZKTTYJTULMNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.45, ALogP 3.56, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
InChIKey: CAVNQHZFZKMWIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 using 3-[2-(N,N-diethyl-N-methylamino)ethyl]-7-methoxy- 4-methylcoumarin after 45 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.87, ALogP 4.21, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2cccc(C)c2N2CCNCC2)c(C)c1.Cl
InChIKey: SCMJERWDLBFTKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)c(C)c1.Cl
InChIKey: CUKFWEYSWJQRNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5-carboxamidotryptamine to human 5HT1A expressed in HEK293 cells by filter binding assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3s2)cc(C(=O)NCCc2ccccn2)n1
InChIKey: UAXRKPNQPBCKPS-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of human STAT6 expressed in 293-EBNA cells assessed as inhibition of IL4-induced STAT6 transcriptional activation after 1 hr by Photinus pylaris luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 472.61, ALogP 5.11, HBA 5, HBD 2, PSA 83.98, QED 0.37
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3n2C)cc(C(=O)NCCc2ccccn2)n1
InChIKey: NQCIABFWMPKOJV-LJQANCHMSA-N
Target: Signal transducer and transcription activator 6 (SINGLE PROTEIN), Mus musculus
UniProt: P52633
Assay: Inhibition of mouse STAT6 expressed in BEAS2B cells assessed as IL4-induced eotaxin-3 secretion after 24 hrs by ELISA
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 469.59, ALogP 4.38, HBA 5, HBD 2, PSA 88.91, QED 0.4
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2cc(O)c3c(c2)C=CC(C)(C)O3)c1O
InChIKey: DYPJOHFWCNIBKZ-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.48, ALogP 5.39, HBA 5, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): CCOC(=O)c1c(O)cc(O)cc1O
InChIKey: UBOJATHNUASNAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXR-alpha assessed as increase in recruitment of Trap 220/Drip2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 198.17, ALogP 0.98, HBA 5, HBD 3, PSA 86.99, QED 0.62
Compound (SMILES): Clc1ccc(CN[C@H]2CCN(c3ncc(Br)cn3)C2)c(Cl)c1
InChIKey: PXQNLQLMRMROSB-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of mGlu2 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 402.12, ALogP 3.91, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(O)CC3)cc2)cc1
InChIKey: XVYNFGHABTVKJL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(C)(O)CC3)cc2)cc1
InChIKey: WFPGKHLTPZENGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.43, ALogP 3.08, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(O)C3)cc2)cc1
InChIKey: HHMDBQHJJWKOJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 335.4, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)cc2)cc1
InChIKey: IVBZEDXONVQDIV-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.41, ALogP 3.03, HBA 3, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-LJQANCHMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)cc1
InChIKey: VSLWUPHHCFQTDB-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of mGlu3 assessed as thallium flux through GIRK channels by cell-based assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 349.43, ALogP 2.94, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2COC(=O)CCC(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: GIZUBEWPWIDDGU-NQPBXATLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by colorimetric Ellman assay
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 861.95, ALogP 6.91, HBA 14, HBD 6, PSA 215.23, QED 0.04
Compound (SMILES): O=C(O)CCC(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YFQNCPFXYSSUEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse AChE by colorimetric Ellman assay
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 397.52, ALogP 4.07, HBA 4, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZTPOWDSDKMQVBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP1 receptor by FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441.41, ALogP 3.65, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
InChIKey: WCIGMFCFPXZRMQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Affinity Biochemical interaction (HTRF assay) EUB0000622a LRRK2
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.43, ALogP 5.11, HBA 4, HBD 1, PSA 64.11, QED 0.46
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CCC#N)c4)ccc3C)nc2s1
InChIKey: COKWOGHRTHBMJL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 471.55, ALogP 4.81, HBA 8, HBD 3, PSA 132.69, QED 0.35
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(CC(C)(C)C#N)c4)ccc3C)nc2s1
InChIKey: INZKYFAYQUYDOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.6, ALogP 5.44, HBA 8, HBD 3, PSA 132.69, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(OC(C)(C)C#N)c4)ccc3C)nc2s1
InChIKey: LCFBFUHHGIKIHO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 501.57, ALogP 5.03, HBA 9, HBD 3, PSA 141.92, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2cnc(Nc3cc(NC(=O)c4cccc(C5(C#N)CC5)c4Cl)ccc3C)nc2s1
InChIKey: XCAXPNXUNVKBEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 518, ALogP 5.56, HBA 8, HBD 3, PSA 132.69, QED 0.3
Compound (SMILES): CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4)c3)nc2s1
InChIKey: CBSOCMLGWSNLLB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 518.57, ALogP 5.49, HBA 8, HBD 2, PSA 120.24, QED 0.33
Compound (SMILES): CC(=O)Nc1nc2ccc(N(C)c3ccc(F)c(NC(=O)c4cccc(OC(C)(C)C#N)c4Cl)c3)nc2s1
InChIKey: JXXDKEGRJWGOEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 553.02, ALogP 6.14, HBA 8, HBD 2, PSA 120.24, QED 0.28
Compound (SMILES): CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c1ccc2nc(NC(=O)C3CC3)sc2n1
InChIKey: BSBQPLUISHJULY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 579.06, ALogP 6.53, HBA 8, HBD 2, PSA 120.24, QED 0.24
Compound (SMILES): CC(C)(C#N)Oc1cccc(C(=O)Nc2cc(Nc3ccc4nc(NC(=O)C5CC5)sc4n3)ccc2F)c1Cl
InChIKey: NRRFEKCUWINCSH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 565.03, ALogP 6.51, HBA 8, HBD 3, PSA 129.03, QED 0.22
Compound (SMILES): COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
InChIKey: JBHLOPKIPKTRSU-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Affinity On-target Cellular interaction (Cell-based assay) EUB0000751a PDE10A
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 464.91, ALogP 3.06, HBA 8, HBD 0, PSA 94.74, QED 0.32
Compound (SMILES): Nc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: DDAIVKIGYZBCSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by HTRF assay in presence of ATP
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 323.35, ALogP 2.27, HBA 6, HBD 1, PSA 81.59, QED 0.73
Compound (SMILES): Nc1ccc(-c2cccc3c(=O)nc(N4CCOCC4)oc23)c(F)c1
InChIKey: UNKSAIJHKLOVQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by HTRF assay in presence of ATP
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 341.34, ALogP 2.41, HBA 6, HBD 1, PSA 81.59, QED 0.72
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)N[C@H](C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CCN)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OQPQLXYZHOMQOH-MHAMPDMVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1159.48
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNC(=O)CCc1cn(CCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: TWKUYHISOYJQCP-ZWKOXOJTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1274.58
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N43)c3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: JIOIHCZUDRQKGH-WJYXODOSSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1260.55
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]3CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N31)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: RCGXTSRHVHIRFJ-UNOGCABXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 1252.52
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1Cn1cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3Cn3nnnc3Sc3ccccc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: BRWLIEAAZNQVQL-UQEBNIKJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of Smac-1F from human His-tagged XIAP linker BIR2-BIR3 linker (124 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1003.25
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1)[C@H](C)OCC#CC#CCO[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1nnnc1Sc1ccccc1
InChIKey: CDUYVSXKBIKUNH-HVFHUQRBSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 969.21, ALogP 1.65, HBA 18, HBD 4, PSA 228.54, QED 0.08
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: OOVNNDCCJVLZJA-KXXHLYPISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1089.36
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCc1cn(C[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: DHXSWGJCTJRVIT-NNHPZNLXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1117.41
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCC#CC#CCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: NTKJYPNMIIBAMM-OPTSCQQZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1197.54
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCCCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: MVHWJFMQHNGSGI-KGXRNRAMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1177.55
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CFMWPJBVGNTPJM-IDYWALRYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1197.49
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)COCCOCCOCCOCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: VSTXOKRBEZKYQW-KGXRNRAMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1241.54
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCC#CC#CCCCCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@H](CC)NC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: WZRUVYGITPXVJJ-XQUYRHCNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 1239.62
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCCCc1cn(CCCCc3ccc(CCCCn4cc(CCCCC(=O)NC[C@H]5CC[C@H]6CC[C@@H](C(=O)NC(c7ccccc7)c7ccccc7)N6C(=O)[C@H]5NC(=O)[C@H](CC)NC)nn4)cc3)nn1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: LCPWOFPCQCEDOR-IAXASMDZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1499.96
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCNc1c(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)c(=O)c1=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: UCEIZVPZTFNUFQ-LAWVXJKHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1231.51
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@@H](c1ccccc1)c1cn(CCCCc2ccc(CCCCn3cc([C@@H](NC(=O)[C@@H]4CC[C@@H]5CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N54)c4ccccc4)nn3)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: XRJMUALTZAVOPH-KEJSZIRXSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1181.5
Compound (SMILES): CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N21)c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GIEUSSLQQAPQMX-DNCAQJGMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of FITC-Smac from human His-tagged XIAP BIR3 domain (241 to 356 residues) after 3 hrs by fluorescent polarization assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1057.35
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1N(C)C
InChIKey: WRKXPHVHTUTPIF-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.41, ALogP 1.08, HBA 10, HBD 2, PSA 125.29, QED 0.7
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1OC
InChIKey: TXUKRZBWWIKFKE-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 370.37, ALogP 1.02, HBA 10, HBD 2, PSA 131.28, QED 0.71
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1SC
InChIKey: VRVXHSKCNQPCRZ-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 386.44, ALogP 1.74, HBA 10, HBD 2, PSA 122.05, QED 0.56
Compound (SMILES): CNc1ccnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)c1
InChIKey: SIMIJFXHWJHJLE-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 327.39, ALogP 1.86, HBA 8, HBD 2, PSA 98.99, QED 0.79
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1Cl
InChIKey: JPSOGNSGIGWLIM-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.84, ALogP 2.51, HBA 8, HBD 2, PSA 98.99, QED 0.78
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C(F)(F)F
InChIKey: WQYWYUZPLMKVID-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 395.39, ALogP 2.88, HBA 8, HBD 2, PSA 98.99, QED 0.74
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C1CC1
InChIKey: CDRJFYVQRUTQKD-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.46, ALogP 2.73, HBA 8, HBD 2, PSA 98.99, QED 0.73
Compound (SMILES): C#Cc1cnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)cc1NC
InChIKey: XATZAXDLYCUNCE-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.41, ALogP 1.84, HBA 8, HBD 2, PSA 98.99, QED 0.73
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1C#CC(C)(C)O
InChIKey: DUAIKRSCDYZBNR-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 409.49, ALogP 1.98, HBA 9, HBD 3, PSA 119.22, QED 0.59
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cccc(F)c1
InChIKey: RZYLYMRBTJYXAO-CQSZACIVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.48, ALogP 3.66, HBA 8, HBD 2, PSA 98.99, QED 0.57
Compound (SMILES): CNc1cc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1
InChIKey: CYGOQLUBSPEPOI-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG overexpressed in HEK cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 407.48, ALogP 2.26, HBA 10, HBD 2, PSA 116.81, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(Cc1ccco1)Cc1ccc(OC(C)(C)C(=O)O)cc1Cl
InChIKey: JLTYPTFKOUUUIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 494.98, ALogP 6.34, HBA 6, HBD 1, PSA 88.94, QED 0.27
Compound (SMILES): COc1cc(OC(C)(C)C(=O)O)ccc1CN(Cc1ccco1)Cc1nc(-c2ccccc2)oc1C
InChIKey: IGZXCNIFUNYGDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 490.56, ALogP 5.7, HBA 7, HBD 1, PSA 98.17, QED 0.29
Compound (SMILES): Cc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)cc(C)c1OC(C)(C)C(=O)O
InChIKey: PKAYHBCJVLXTKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.58, ALogP 6.3, HBA 6, HBD 1, PSA 88.94, QED 0.28
Compound (SMILES): COc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)ccc1OC(C)(C)C(=O)O
InChIKey: DAVWDSNIJIBJLM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 490.56, ALogP 5.7, HBA 7, HBD 1, PSA 98.17, QED 0.29
Compound (SMILES): Cc1cc(CN(Cc2ccco2)Cc2nc(-c3ccccc3)oc2C)ccc1OC(C)(C)C(=O)O
InChIKey: FVKKCTLOQNXGBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 474.56, ALogP 6, HBA 6, HBD 1, PSA 88.94, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1)Cc1ccco1
InChIKey: ABKHIRSCVOSFNF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 494.98, ALogP 6.34, HBA 6, HBD 1, PSA 88.94, QED 0.27
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccco1
InChIKey: MCMKQWLSWICNRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.53, ALogP 5.69, HBA 6, HBD 1, PSA 88.94, QED 0.33
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1ccco1
InChIKey: LGXBDZFILXMOHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 539.43, ALogP 6.45, HBA 6, HBD 1, PSA 88.94, QED 0.25
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)c1ccccc1
InChIKey: NXUKBBNHWYAKAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 563.45, ALogP 6.5, HBA 5, HBD 1, PSA 92.87, QED 0.25
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC(C)(C)C(=O)O)cc2)Cc2nc(-c3cccc(Br)c3)oc2C)cc1
InChIKey: VDJWZNTVYYWJFZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 579.49, ALogP 6.87, HBA 6, HBD 1, PSA 85.03, QED 0.21
Compound (SMILES): CCCCN(Cc1ccc(OC(C)(C)C(=O)O)cc1)Cc1nc(-c2cccc(Br)c2)oc1C
InChIKey: OAOLPFIZBHMQTQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.45, ALogP 6.46, HBA 5, HBD 1, PSA 75.8, QED 0.32
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CN(Cc1ccccc1)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: CTSTWMFYSUHSAN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 549.47, ALogP 6.86, HBA 5, HBD 1, PSA 75.8, QED 0.23
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: QDWLFLJRLKHMDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.34, ALogP 4.94, HBA 5, HBD 2, PSA 84.59, QED 0.5
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: MPQUTKCVLJIPOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 394.43, ALogP 4.07, HBA 5, HBD 2, PSA 101.66, QED 0.63
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: ODBHLJHZZFBZKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 4.18, HBA 5, HBD 2, PSA 84.59, QED 0.61
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CNc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: LQNSGBNWDUXBNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 366.42, ALogP 4.5, HBA 5, HBD 2, PSA 84.59, QED 0.64
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCNc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: FLOQPBOLRFMODQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.44, ALogP 4.55, HBA 5, HBD 2, PSA 84.59, QED 0.6
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: IFBNBNQZLAZEHD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused PPARalpha assessed as transcriptional activity by cell based assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.32, ALogP 5.28, HBA 5, HBD 1, PSA 81.79, QED 0.49
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)c(F)c3)c3cn(C)nc3c2)cn1
InChIKey: ZGSFQZZAENVCIS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed measuring rate of glucose 6-phosphate formation using G6PDH/NADP coupling
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.45, ALogP 2.95, HBA 8, HBD 1, PSA 115.13, QED 0.5
Compound (SMILES): CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3cnc(C)cn3)cc2n1
InChIKey: VRBFJTUHFBTQRQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.48, ALogP 3.58, HBA 8, HBD 1, PSA 115.13, QED 0.45
Compound (SMILES): CC(C)(C)C(CCCCC(=O)NO)CC(=O)Nc1ccccc1
InChIKey: JRMBLOKETNNOQB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 using Fluor-de-Lys as substrate compound pretreated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 320.43, ALogP 3.74, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2nc3ccccc3s2)cc1)C(=O)O
InChIKey: HRBOXTXPCULZRY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 371.46, ALogP 4.55, HBA 5, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): CC(C)(Oc1ccc(CO)cc1)C(=O)O
InChIKey: LDUVTBWDSCVREM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 210.23, ALogP 1.42, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(COc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: KTRWPQTZGJZZRS-CMDGGOBGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 388.46, ALogP 5.68, HBA 3, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CVNHNZXQBIXIMK-CMDGGOBGSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 402.49, ALogP 5.72, HBA 3, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(CCCOc2ccc(/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIKey: KAVOGEVLUYEMMM-ZHACJKMWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected in HEK293 cells after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 416.52, ALogP 6.11, HBA 3, HBD 1, PSA 55.76, QED 0.32