lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: KPTPQNPHFWLDNT-OFMZFATQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 806.91, ALogP -5.27, HBA 19, HBD 12, PSA 352.37, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: RTZLOVVPAKSPHI-HAQGRVFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 850.96, ALogP -5.25, HBA 20, HBD 12, PSA 361.6, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: AURWGZRIHLJACZ-AKNNUNGISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 895.01, ALogP -5.23, HBA 21, HBD 12, PSA 370.83, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCS)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: NJRKSIWMBYULBW-SATUNRSLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 482.63, ALogP -1.15, HBA 9, HBD 9, PSA 198.22, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: HDAXHZGMOAYXPE-GFDPCICPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 814.94, ALogP -4.71, HBA 16, HBD 16, PSA 396.44, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: DWUXBQUULUCQLV-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 899.1, ALogP -2.37, HBA 16, HBD 16, PSA 396.44, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: WOLKAEPMTAISEP-HCMDNEKGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 890.99, ALogP -6.22, HBA 19, HBD 16, PSA 424.13, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: JCQKVSSPIGOQAW-SWGNUSFHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 935.04, ALogP -6.2, HBA 20, HBD 16, PSA 433.36, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(N)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: ZMGHXWRCQCSLOO-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Hong Kong/8/1968 (H3N2) neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 980.08, ALogP -6, HBA 21, HBD 15, PSA 435.81, QED 0.02
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1ncco1
InChIKey: AEUQDGBKRPRYKM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.45, ALogP 2.95, HBA 6, HBD 1, PSA 91.57, QED 0.67
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(N)=O
InChIKey: QMQSPGPSUGTADW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 334.38, ALogP 2.13, HBA 4, HBD 1, PSA 79.53, QED 0.93
Compound (SMILES): Cc1nc(NC(=O)Cc2ccccc2)sc1C(=O)NCc1ccccc1
InChIKey: XNDFTRNFNLLUBC-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 365.46, ALogP 3.56, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccc1
InChIKey: HXSWXRXBLJSSDO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.51, ALogP 3.82, HBA 4, HBD 1, PSA 65.54, QED 0.68
Compound (SMILES): Cc1nc(N2C[C@@H](Cc3ccccc3)NC2=O)sc1C(=O)NCc1ccccc1
InChIKey: ZLESCZTUYINREP-GOSISDBHSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.51, ALogP 3.52, HBA 4, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): Cc1nc(-c2noc(Cc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIKey: LHQOEJHESJBERR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 390.47, ALogP 4.02, HBA 6, HBD 1, PSA 80.91, QED 0.54
Compound (SMILES): Cc1nc(-c2cn(Cc3ccccc3)nn2)sc1C(=O)NCc1ccccc1
InChIKey: FNRATZPGWXUVAU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 389.48, ALogP 3.69, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): Cc1nc(-n2cc(Cc3ccccc3)nn2)sc1C(=O)NCc1ccccc1
InChIKey: FCNRROILAPCDRL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 389.48, ALogP 3.55, HBA 6, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: WBOMGSWMSQYJSL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.125 nM (pChEMBL 9.899999618530273)
Descriptors: MW 497.46, ALogP 5.41, HBA 3, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3F)CC2)C1
InChIKey: BVEDPNPKTCWQFK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 481.45, ALogP 4.26, HBA 4, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3c(F)cccc3F)CC2)C1
InChIKey: QOYIGCLWYVSWHK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 483.44, ALogP 4.52, HBA 3, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccc3Cl)CC2)C1
InChIKey: MLCJTDKCAGMUIX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 481.9, ALogP 4.9, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1
InChIKey: MKJAYGQAQAZOHA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 481.9, ALogP 4.9, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)C1
InChIKey: PYEOXPYXBJQBFB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.9, ALogP 4.9, HBA 3, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2
InChIKey: FSNRSDABTWWVIP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.51, ALogP 4.2, HBA 4, HBD 2, PSA 90.98, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCO3)cc1
InChIKey: JMTRLVFYHIGWKT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected insect Sf9 cells using cyano(6-methoxynaphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate preincubated for 30 mins followed by substrate addition measured after 20 to 45 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 472.47, ALogP 4.12, HBA 4, HBD 1, PSA 85.67, QED 0.71
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCCCC2)c2ccccc21
InChIKey: WWIBSEFPLOTLRJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 481.52, ALogP 7.58, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccccc21
InChIKey: GPTSTWODEIAOAF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 616.64, ALogP 8.05, HBA 5, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): COCCN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: BBVFTRZTZQZVJZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 540.59, ALogP 6.36, HBA 5, HBD 2, PSA 66.07, QED 0.37
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: OSOYSXQXYPULJI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 540.54, ALogP 6.48, HBA 5, HBD 2, PSA 83.14, QED 0.4
Compound (SMILES): CC(C)NC(=O)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: JISHNSQUIKUQAF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.61, ALogP 6.83, HBA 4, HBD 3, PSA 85.94, QED 0.32
Compound (SMILES): CC(C)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: ORQPOUPGRVZEJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 524.59, ALogP 7.12, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): CC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: QPIGOGMYJFRVEW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 10 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 538.61, ALogP 7.37, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: PWQRCMJORPPEDM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 572.63, ALogP 7.91, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: FDCUCZZKNTVJSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-OBNAOPLASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-JYNRXONWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DYSIDVGQAIMCML-ZFCHPTNPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1104.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: UZMIGSOIZBJATB-PJKCPVONSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 984.26, ALogP 1.15, HBA 13, HBD 11, PSA 313.27, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PHHPOPBJNOMNPB-LEZLZINTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 944.19, ALogP 0.23, HBA 13, HBD 11, PSA 313.27, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: KRQDIZGZRSRUEP-YKGHHLIPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1054.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YZCPCXJPIAGFNJ-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1029.26
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIKey: UPGNMHWUCFSKGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.49, ALogP 3.56, HBA 6, HBD 0, PSA 75.92, QED 0.54
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2
InChIKey: IIHJPCWUEQCUOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.49, ALogP 4.56, HBA 5, HBD 1, PSA 72.36, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCC2CCc3ccc(N)cc3C2=O)CC1
InChIKey: SCLDUEJHYBBAHT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.5, ALogP 3.23, HBA 5, HBD 1, PSA 58.8, QED 0.81
Compound (SMILES): CCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: VVXZPLQFCWCGBS-MDWZMJQESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP-14 using fluorescence peptide matrix as substrate after 45 mins by fluorescence plate reader analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 273.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CCN(C(=O)Cc1ccccc1)C1CCN(CCCN(C(=O)C2CCN(C(C)=O)CC2)c2cccc(Cl)c2)CC1
InChIKey: YWLUQDJNLFQVNJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in CHO cell membranes assessed as inhibition of RANTES-stimulated [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 567.17, ALogP 4.88, HBA 4, HBD 0, PSA 64.17, QED 0.41
Compound (SMILES): Cc1ccc(/C=C2\CC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: IXIITVGWLWCRQL-IWGRKNQJSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 5.13, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIKey: WRYUFOKEOTWUFL-JOBJLJCHSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.33, ALogP 4.33, HBA 5, HBD 0, PSA 103.35, QED 0.46
Compound (SMILES): O=C1/C(=C/c2ccnc3ccccc23)CC/C1=C\c1ccnc2ccccc12
InChIKey: IEJNKQYBMJIRJU-MXWIWYRXSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 5.61, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): O=C1/C(=C/c2ccnc3ccccc23)CCC/C1=C\c1ccnc2ccccc12
InChIKey: WRGGDYGLRCBKGJ-NWILIBCHSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 6, HBA 3, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): O=C1/C(=C/c2cccc3cnccc23)CC/C1=C\c1cccc2cnccc12
InChIKey: BRBMTEYZYVZFJD-IWGRKNQJSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 5.61, HBA 3, HBD 0, PSA 42.85, QED 0.44
Compound (SMILES): O=C1/C(=C/c2cccc3cnccc23)CCC/C1=C\c1cccc2cnccc12
InChIKey: BJGPXDMLZSYWLM-OZNQKUEASA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 6, HBA 3, HBD 0, PSA 42.85, QED 0.4
Compound (SMILES): O=C1/C(=C/c2ccc[nH]2)CC/C1=C\c1ccc[nH]1
InChIKey: ZXCMCPINSJLVEY-WGDLNXRISA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 3.17, HBA 1, HBD 2, PSA 48.65, QED 0.78
Compound (SMILES): O=C1/C(=C/c2ccc[nH]2)CCC/C1=C\c1ccc[nH]1
InChIKey: UKIUACHVRRQMGB-DCIPZJNNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.32, ALogP 3.56, HBA 1, HBD 2, PSA 48.65, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccc(Cn3cc(CCO)nn3)cc2)CC/C1=C\c1ccc(Cn2cc(CCO)nn2)cc1
InChIKey: MOGZMXKHFUIRHE-RYQLWAFASA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.6, ALogP 2.87, HBA 9, HBD 2, PSA 118.95, QED 0.31
Compound (SMILES): O=C1/C(=C/c2ccc(Cn3cc(-c4ccccc4)nn3)cc2)CC/C1=C\c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: SGFZCAFEUGISMF-WXGDAXOSSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 574.69, ALogP 7.13, HBA 7, HBD 0, PSA 78.49, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIKey: MFILHLFXNRXLAO-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 1.53, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1ccccc1
InChIKey: HHSYGHQHRUXBPT-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.27, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(Cl)cc(Cl)c1
InChIKey: JTWBOGSLXPTDHG-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.42, ALogP 3.58, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): Cc1cc(C)cc(C(C)(C)C(=O)N[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)c1
InChIKey: BKDQVYDRBXSHIN-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.58, ALogP 2.89, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCNCCO)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NFZYNNCHWHGBIM-IBGZPJMESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.49, ALogP 3.56, HBA 4, HBD 4, PSA 90.46, QED 0.29
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIKey: DOGOFOVKBRAJST-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.47, ALogP 3.57, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): CNCCNC(=O)[C@@H](NC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: WJAFEJSYOHBPCK-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.46, ALogP 4.19, HBA 3, HBD 3, PSA 70.23, QED 0.38
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HHRSDRPDFNUAPK-KRWDZBQOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 475.43, ALogP 3.93, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): CC(C)(C(=O)N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JBHLDFWFKHUKBN-LJQANCHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.46, ALogP 4.72, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JBHLDFWFKHUKBN-IBGZPJMESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 502.46, ALogP 4.72, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: HGNXVSBHANEPQF-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 559.55, ALogP 4.65, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FHXFWIZTTDFYNU-QFIPXVFZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.55, ALogP 4.7, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CN1CCN(CCNC(=O)[C@@H](NC(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: JFGLWAYTUSEUIY-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 558.57, ALogP 4.22, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): CC(C)(C(=O)N[C@@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YQFOLIIAPDJRBR-OAQYLSRUSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 545.52, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CC(C)(C(=O)N[C@H](C(=O)NCCN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YQFOLIIAPDJRBR-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 545.52, ALogP 4.31, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@@H](CCN1CCC2(CC1)OC(=O)N(C)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIKey: PGCOOGZBMIERGE-DEOSSOPVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 618.96, ALogP 7.5, HBA 4, HBD 0, PSA 53.09, QED 0.28
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC(F)(F)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WHUCKFJJQPWATM-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to NK3 receptor (unknown origin)
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 633.56, ALogP 7.38, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): CCCN(C(C)=O)C1CCN(CCC(C)(C(=O)N[C@@H](CO)c2ccc(F)cc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HGOGUZYKZRGMAO-BVOOQYFDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]-SR142801 from human NK3 receptor expressed in recombinant CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.55, ALogP 5.35, HBA 4, HBD 2, PSA 72.88, QED 0.38
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](C(=O)NCCN1CCOCC1)c1ccccc1
InChIKey: VMAVXXLBJKICJP-QFIPXVFZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.55, ALogP 4.65, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1nc(-c2n[nH]c(Cc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIKey: HLLQDKNSAVHCAE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.48, ALogP 3.76, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Cc1nc(-c2cncc(Cc3ccccc3)n2)sc1C(=O)NCc1ccccc1
InChIKey: SNSYNTMEUZSUJK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.51, ALogP 4.43, HBA 5, HBD 1, PSA 67.77, QED 0.52
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1cccc(F)c1
InChIKey: ATBDTEAYMAGOCW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccc(F)cc1
InChIKey: SZITYMXJWRJBEU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccncc1
InChIKey: VNZOYLVCXSIPLE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: IIBGJRZFQSFBFQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: OVFKEMNMAWPWAV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.49, ALogP 3.36, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): Cc1nc(N2CCN(CCCc3ccccc3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: JCRSYWXQXKKIAW-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.55, ALogP 3.65, HBA 5, HBD 1, PSA 78.43, QED 0.59
Compound (SMILES): Cc1nc(N2CCN(CC3CCCCC3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: FNFMYRSHPYAHHV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.55, ALogP 3.6, HBA 5, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(CC3CC3)C2=O)sc1C(=O)NCc1cccnc1
InChIKey: DQJQOFFCCSGWRM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 371.47, ALogP 2.43, HBA 5, HBD 1, PSA 78.43, QED 0.85
Compound (SMILES): CCCCN1CCN(c2nc(C)c(C(=O)NCc3cccnc3)s2)C1=O
InChIKey: WXYKOSAXCPQDGN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 373.48, ALogP 2.82, HBA 5, HBD 1, PSA 78.43, QED 0.81
Compound (SMILES): Cc1nc(N2CCN(Cc3ccccc3)C2=O)sc1C(=O)NCc1ccccn1
InChIKey: VVHLMAQLSWPCHG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.5, ALogP 3.22, HBA 5, HBD 1, PSA 78.43, QED 0.68
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc(F)cc3)C2=O)sc1C(=O)NCc1ccccn1
InChIKey: ZTYCZYQYLKKKQQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse liver microsomes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.49, ALogP 3.36, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant HDAC10 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-SANMLTNESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain homogenates
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2
InChIKey: GAGDTKJJVCLACJ-ZDUSSCGKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) alpha-helix conformation expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.47, ALogP 3.38, HBA 5, HBD 2, PSA 86.35, QED 0.83
Compound (SMILES): CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
InChIKey: KUFRQPKVAWMTJO-SBNHGUPZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.76, ALogP 1.91, HBA 10, HBD 4, PSA 169.52, QED 0.24
Compound (SMILES): CC1(C)CC(=O)c2ccn(-c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3)c2C1
InChIKey: GENUPDQCNCBCTQ-LBPRGKRZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.44, ALogP 3.07, HBA 5, HBD 2, PSA 86.35, QED 0.85
Compound (SMILES): Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3F)n1)C(=O)N(C(C)C)C2=O
InChIKey: ZMXPRLZLGHHSKI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as cAMP accumulation
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 503.94, ALogP 4.78, HBA 6, HBD 1, PSA 105.67, QED 0.49
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2nc(Cc3ccccc3)nn12
InChIKey: CLDUEMBPMZJBCI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]GRO-alpha from human recombinant CXCR2 receptor expressed in CHO cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 384.41, ALogP 3.99, HBA 6, HBD 1, PSA 63.31, QED 0.53
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)c(F)cc2N)C[C@@H](N)[C@@H]1O
InChIKey: QJWGSVNGDURFSA-CNUNAPQTSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a luciferase-luciferin based ATP detection reagent to quantify ATP depletion resulting from kinase-catalyzed phosphoryl transfer to a peptide substrate.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.47, ALogP 2.54, HBA 7, HBD 4, PSA 130.39, QED 0.46
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
InChIKey: ODZZYKUYGVLOTQ-ONJZCGHCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): S=C(NCc1cccnc1)SCc1cc(Cl)sc1Cl
InChIKey: DGYDYUNBWSVWEX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.33, ALogP 4.76, HBA 4, HBD 1, PSA 24.92, QED 0.8
Compound (SMILES): O=C(c1cncc(Br)c1)N1CCN(Cc2ccsc2)CC1
InChIKey: QFQJKYMOYJCUIG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 366.28, ALogP 2.86, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(c1ccc2c(c1)ncn2-c1cccc(Cl)c1)N1CCCCC1
InChIKey: XODGBXPZOXYLFN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of human HPGD using PGE2 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.83, ALogP 4.31, HBA 3, HBD 0, PSA 38.13, QED 0.7