lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: XYJONLOLMGUYBZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition by AlphaScreen assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
InChIKey: UYWCBKUMESQOKL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition by AlphaScreen assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 430.47, ALogP 3.77, HBA 7, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
InChIKey: ZSWBFDGBEZTJRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition by AlphaScreen assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 448.51, ALogP 4.13, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIKey: WFMSTKDUQUETMD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 447.52, ALogP 4.73, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: FTJQNHOHUZLHRN-RTWAWAEBSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human SphK1 using sphingosine as substrate incubated for 50 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine 3 receptor (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine 3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: VCMMYRWIEZCYDK-PDBXOOCHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.58, ALogP 6.89, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: XKHCEDYSKNATME-YSTUJMKBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.6, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2cc(-c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: UZZQRMKZEWWBQZ-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.36, ALogP 3.68, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human AKR1C2-mediated 9,10-phenanthrenequinone reduction after 10 to 20 mins by spectrophotometry in presence of NADPH
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): Clc1ccc(-n2cc(COCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: OATAFOSOEAZGEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.92, ALogP 3.86, HBA 5, HBD 0, PSA 33.53, QED 0.57
Compound (SMILES): Clc1ccc(-n2cc(COCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: STBLFBLDGSWOEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.95, ALogP 4.25, HBA 5, HBD 0, PSA 33.53, QED 0.52
Compound (SMILES): Clc1ccc(-n2cc(CCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: HIFJFKUAMBPYFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.92, ALogP 4.28, HBA 4, HBD 0, PSA 24.3, QED 0.64
Compound (SMILES): Clc1ccc(-n2cc(CCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: UMGYDBQRRRBPHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.95, ALogP 4.67, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): Clc1ccc(-n2cc(CCCCCN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MKRMGDJUMMLQKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-YM-09151-2 from D2 receptor in rat brain striatal membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 408.98, ALogP 5.06, HBA 4, HBD 0, PSA 24.3, QED 0.49
Compound (SMILES): CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: GDSQVLMYYCNAGP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHO cells by IonWorks assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.41, ALogP 3.19, HBA 7, HBD 3, PSA 107.14, QED 0.64
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): CCOC(=O)NCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: VWXJBPIZEPMKGG-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 319.41, ALogP 2.06, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): O=C(O)C(F)(F)F.OC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JCSNUYYPZQHKKR-GYBQEXSMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 234.3, ALogP 0.92, HBA 4, HBD 2, PSA 54.38, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.OCCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: KDZMVGBLVIIUIT-UEWIHNIYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 262.35, ALogP 1.7, HBA 4, HBD 2, PSA 54.38, QED 0.79
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
InChIKey: JRUOBYWJRZGEGZ-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 276.34, ALogP 1.79, HBA 4, HBD 2, PSA 71.45, QED 0.79
Compound (SMILES): FC(F)(F)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1.O=C(O)C(F)(F)F
InChIKey: QUICBJAOUVXPFA-NPLJWMOXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 316.32, ALogP 2.85, HBA 4, HBD 1, PSA 43.38, QED 0.84
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
InChIKey: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.47, ALogP 0.72, HBA 9, HBD 2, PSA 146.97, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCc4ccccn4)cc3)CC2)NC(=O)NC1=O
InChIKey: JHHVLAYNAWPINK-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 474.54, ALogP 1.43, HBA 7, HBD 2, PSA 126.93, QED 0.55
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: SBVAXUGOISPYPX-QGZVFWFLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 483.44, ALogP 1.69, HBA 6, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: NZWCKNGEMCPIOP-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.42, ALogP 1.48, HBA 5, HBD 2, PSA 104.81, QED 0.68
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: XYJONLOLMGUYBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
InChIKey: UYWCBKUMESQOKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 430.47, ALogP 3.77, HBA 7, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
InChIKey: ZSWBFDGBEZTJRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 448.51, ALogP 4.13, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIKey: WFMSTKDUQUETMD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) using biotinylated poly-GluTyr as substrate preincubated for 5 mins followed by ATP addition by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.52, ALogP 4.73, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: FTJQNHOHUZLHRN-RTWAWAEBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human SphK2 using sphingosine as substrate incubated for 50 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.55, ALogP 4.93, HBA 6, HBD 3, PSA 68.62, QED 0.45
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor (unknown origin)
Measurement: Ki = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: VCMMYRWIEZCYDK-PDBXOOCHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 367.58, ALogP 6.89, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: XKHCEDYSKNATME-YSTUJMKBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 397.6, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): COc1cc(/C=C/c2cc(-c3ccc(O)c(OC)c3)[nH]n2)ccc1O
InChIKey: UZZQRMKZEWWBQZ-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated 5,12-DiHETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 338.36, ALogP 3.68, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human AKR1C3-mediated 9,10-phenanthrenequinone reduction after 10 to 20 mins by spectrophotometry in presence of NADPH
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LCMS analysis
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O
InChIKey: VUNVHTRIAQAVIJ-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using Mca-Pro-Leu-Ala-Nva-Dpa-Ala-Arg-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 33882 nM (pChEMBL 4.46999979019165)
Descriptors: MW 518.47, ALogP 0.72, HBA 9, HBD 2, PSA 146.97, QED 0.51
Compound (SMILES): C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)C(F)F)cc3)CC2)NC(=O)NC1=O
InChIKey: SBVAXUGOISPYPX-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 483.44, ALogP 1.69, HBA 6, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)c2)n(C)n1
InChIKey: XYJONLOLMGUYBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 431.46, ALogP 3.16, HBA 8, HBD 2, PSA 115.44, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1
InChIKey: UYWCBKUMESQOKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.47, ALogP 3.77, HBA 7, HBD 2, PSA 102.55, QED 0.48
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4n3)c2)n(C)n1
InChIKey: ZSWBFDGBEZTJRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.51, ALogP 4.13, HBA 8, HBD 2, PSA 111.03, QED 0.46
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3)c2)n(C)n1
InChIKey: WFMSTKDUQUETMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.52, ALogP 4.73, HBA 7, HBD 2, PSA 98.14, QED 0.45
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine 1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine 1 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1
InChIKey: VCMMYRWIEZCYDK-PDBXOOCHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 367.58, ALogP 6.89, HBA 1, HBD 1, PSA 29.1, QED 0.27
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1
InChIKey: XKHCEDYSKNATME-YSTUJMKBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.6, ALogP 6.9, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as diclofenac 4'-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha2beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha2beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha2C receptor (unknown origin)
Measurement: Ki = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha2C receptor (unknown origin)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
InChIKey: SZTUUDCVQNNFRD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS analysis
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 464.02, ALogP 5.8, HBA 7, HBD 1, PSA 71.76, QED 0.37
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
InChIKey: ZIJAFBZNFLICHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 20 mins by LC-MS analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 462, ALogP 5.56, HBA 7, HBD 1, PSA 71.76, QED 0.42
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
InChIKey: IHDMNALHWVSDJE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.41, ALogP 5.07, HBA 7, HBD 2, PSA 80.55, QED 0.37
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2)c1.O=C(O)C(F)(F)F
InChIKey: ATSZDRLIFOUWGY-SAJNASKISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from rat alpha4beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 276.38, ALogP 2.35, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F
InChIKey: WZLVCXHBPZBGGB-FWBJMGQWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]Epibatidine from alpha4beta2 nACHR in rat forebrain by liquid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 290.41, ALogP 2.69, HBA 4, HBD 0, PSA 34.59, QED 0.77
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]Epibatidine from rat alpha4beta4 nACHR by liquid scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to adrenergic alpha2B receptor (unknown origin)
Measurement: Ki = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to adrenergic alpha2B receptor (unknown origin)
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: QGUMEWLTIYRZFH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using nifedipine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 3.49, HBA 2, HBD 2, PSA 56.33, QED 0.91
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 69300 nM (pChEMBL 4.158999919891357)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCNC2)c1.O=C(O)C(F)(F)F
InChIKey: LBACWBZHUHAXMN-UHMIWGKRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]Epibatidine from rat alpha3beta2 nACHR by liquid scintillation counting analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 276.38, ALogP 2.21, HBA 4, HBD 1, PSA 43.38, QED 0.83
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor (unknown origin)
Measurement: Ki = 2751 nM (pChEMBL 5.559999942779541)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor (unknown origin)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): O=C(CCCCCCc1nc2ccc(Br)cc2[nH]1)NO
InChIKey: KGEJYSFIEAQAKU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.22, ALogP 3.32, HBA 3, HBD 3, PSA 78.01, QED 0.41
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of recombinant human DGAT-2 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]oleoyl-CoA as substrate after 120 mins by liquid scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to adrenergic alpha1D receptor (unknown origin)
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to adrenergic alpha1D receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT-1 in mouse liver microsomes using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal FLAG-tagged recombinant FAK (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha1B receptor (unknown origin)
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha1B receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): O=C(O)CC1CCC(c2ccc(-c3nc4cc(NC(=O)c5nc(-c6ccccc6)oc5C(F)(F)F)ccc4[nH]3)cc2)CC1
InChIKey: OTWNXWHEBKCAMK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT-1 expressed in Hep3B cell lysate using didecanoyl glycerol and [14C]decanoyl-CoA as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 588.59, ALogP 7.9, HBA 5, HBD 3, PSA 121.11, QED 0.18
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 6.75 nM (pChEMBL 8.170000076293945)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-R (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCF)CC2)c1=O
InChIKey: SXCVVYUSUGUSMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin)
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 405.47, ALogP 0.89, HBA 8, HBD 0, PSA 72.6, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: MEKSQRMXWZHFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor (unknown origin)
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1
InChIKey: HSKISFLIRPOYCF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR (unknown origin) using biotinylated poly-GluTyr as substrate by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.45, ALogP 3.3, HBA 8, HBD 2, PSA 115.44, QED 0.47