lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cc1
InChIKey: ILTYXJRTRCXGMV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.49, ALogP 4.62, HBA 4, HBD 0, PSA 32.26, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccccc54)CC3)nn2)cn1
InChIKey: HMPOJRZNFPUIOX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.47, ALogP 2.91, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(n4ccc5ccccc54)CC3)nn2)cn1
InChIKey: MQDMVBGUNSHZPN-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.45, ALogP 3.67, HBA 6, HBD 0, PSA 51.77, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5c(F)cccc54)CC3)nn2)cn1
InChIKey: XJAVNZAJHVFDJV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using stearoyl-[9,10-3H]-CoA as substrate
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.46, ALogP 3.05, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5cc(F)ccc54)CC3)nn2)cn1
InChIKey: IQQQMAUGJKASHW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 378.46, ALogP 3.05, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: KNULJCSPCKMYTN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.46, ALogP 3.05, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5cc(Cl)ccc54)CC3)nn2)cn1
InChIKey: IJGWCBRJPINXQV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.91, ALogP 3.56, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(Cl)cc54)CC3)nn2)cn1
InChIKey: LEAVZPPMJMEDAV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.91, ALogP 3.56, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)N(C1CCN(c3ccc(-c4cnn(C)c4)nn3)CC1)CC2
InChIKey: DWEAHHDJPAAPFY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 374.49, ALogP 3.22, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): COc1ccc2c(c1)N(C1CCN(c3ccc(-c4cnn(C)c4)nn3)CC1)CC2
InChIKey: RBWWUKNHEWKRGE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 390.49, ALogP 2.92, HBA 7, HBD 0, PSA 59.31, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(C(F)(F)F)cc54)CC3)nn2)cn1
InChIKey: XVMOOSRGRVWSLY-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human A431 cells assessed as [13C]-palmitic acid conversion to [13C]-palmitoleic acid after 4 hrs by LC/MS analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 428.46, ALogP 3.93, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): Cn1cc(-c2ccc(N3CCC(n4ccc5ccc(F)cc54)CC3)nn2)cn1
InChIKey: YJKHGJGDWHXZBG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Enzymatic Assay: The SCD1 enzymatic assay was done in a volume of 50 μL using 10 μg of RLM (prepared as described above) in a 96-well polypropylene plate (enzyme reaction buffer contains 0.1 M K-Phosphate Buffer, 10 mM ATP, 6 mM MgCl2. 1 mM CoA, 1 mM β-NADH, 1.6 mM L-glutathione, 20 μM Stearoyl-CoA). Stearoyl-[9,10-3H]-CoA (ARC-0390, 1 mCi/mL, 60 Ci/mmol,) was added at a final concentration of 2 μCi/mL. Test compound was then added to the reaction mixture at the selected concentration. After incubation at room temperature for 2 hours, 5 μL 1 N HCl was added to stop the reaction, followed by addition of 25 μL of 10% charcoal. The reaction mixture was then transferred to 96-well Multiscreen plate (Millipore, Cat#MSFCN6B50). [3H2O] was collected into Opti-plate (PE, Cat#6005290) by centrifuge, at 1,000 rpm for 2 minutes. 150 μL Microscint 40 (PE, cat #6013641) was then added to each well and counted on Topcount for [3H] counts per minute (cpm).
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.44, ALogP 3.81, HBA 6, HBD 0, PSA 51.77, QED 0.55
Compound (SMILES): O=C(C1CC12CCN(c1ccccc1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: XVMUYUWMOBMPFR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 381.56, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=C(C1CC12CCN(Cc1ccccc1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: HWFUZUISXVWUKE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 395.59, ALogP 3.77, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): O=C(C1CC12CCN(CCc1ccccc1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: JNBBGRYENGIBBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 409.62, ALogP 3.81, HBA 3, HBD 0, PSA 26.79, QED 0.74
Compound (SMILES): O=C(C1CC12CCN(c1ccncc1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: VBIOHMFBWGEKCI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 382.55, ALogP 3.17, HBA 4, HBD 0, PSA 39.68, QED 0.81
Compound (SMILES): CC(C)N1CCN(C(=O)[C@@H]2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: BNSBTAITEDOQSS-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 349.52, ALogP 1.82, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CC(C)N1CCN(C(=O)[C@H]2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: BNSBTAITEDOQSS-GOSISDBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 349.52, ALogP 1.82, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCCN(C2CCC2)CC1
InChIKey: ZPBDVNRFFIOWIL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 389.58, ALogP 2.74, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN(C2CCC2)CC1
InChIKey: CRWYIZWOHXWIGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 375.56, ALogP 2.35, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN(C2CCCCC2)CC1
InChIKey: HOOBLQSZRDTGHE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 403.61, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): O=C(C1CC2(CCN(C3CCOCC3)CC2)C1)N1CCN2CCCCC2C1
InChIKey: YEOCIYXDPIDOQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 375.56, ALogP 2.35, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): CC(C)N1CCCN(C(=O)C2CC3(CCN(C4CCOCC4)CC3)C2)CC1
InChIKey: SHVDNEZMJZBGTB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 377.57, ALogP 2.6, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CC(C)N1CCN(C(=O)C2CC3(CCN(C4CCOCC4)CC3)C2)CC1
InChIKey: LKVKSLVRHQVHAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 363.55, ALogP 2.21, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CC(C)N1CCN(C(=O)N2CC3(CCN(C4CCOCC4)CC3)C2)CC1
InChIKey: PWANSLUNZXJZPC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 364.53, ALogP 1.71, HBA 4, HBD 0, PSA 39.26, QED 0.75
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)N1CCC2(CCCN(C3CCOCC3)C2)C1
InChIKey: KXFALARAHWUZMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 404.6, ALogP 2.63, HBA 4, HBD 0, PSA 39.26, QED 0.71
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC3(CCCN(C4CCOCC4)C3)C2)CC1
InChIKey: ZWHGFDXNUSGJQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 378.56, ALogP 2.1, HBA 4, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): CC(C)N1CCN(C(=O)N2CCC3(CCN(C4CCOCC4)CC3)C2)CC1
InChIKey: ALHGMPCGQILRCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 378.56, ALogP 2.1, HBA 4, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2
InChIKey: LDGJAOJZZQIYNB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 369.53, ALogP 1.13, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): O=C(C1CC2(CCN(c3ccccc3)CC2)C1)N1CCN(C2CCC2)CC1
InChIKey: XYZBZWHSHNAJBO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 367.54, ALogP 3.38, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2
InChIKey: RHFWASVHVJCHLH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 395.55, ALogP 3.02, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CC(C)N1CCCN(C(=O)C2CC3(CCN(C(=O)c4ccccc4)CC3)C2)CC1
InChIKey: PZZSPGREAYQNQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 397.56, ALogP 3.26, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C(c1ccccc1)N1CCCC2(CCN(C(=O)N3CCCN(C4CCC4)CC3)C2)C1
InChIKey: NBYGQXMZJKZTFX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.59, ALogP 3.29, HBA 3, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)N1CCC2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIKey: BEHLUGJGFROTAE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 460.64, ALogP 2.84, HBA 4, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCCN(C3CCC3)CC1)C2
InChIKey: UZRVGQLPMHTKAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 424.59, ALogP 3.29, HBA 3, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): O=C(N1CCCN(C2CCC2)CC1)N1CCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: UWFDHANZJWZDDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 460.64, ALogP 2.84, HBA 4, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): CC(C)S(=O)(=O)N1CCC2(CCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1
InChIKey: BNEMFTSNVXZPSV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 426.63, ALogP 2.19, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)N1CCN(C3CCC3)CC1)C2
InChIKey: ZDZIZPHZHKMTAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 410.56, ALogP 2.9, HBA 3, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): O=C(N1CCN(C2CCC2)CC1)N1CCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: KDYDHWYTALNWKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.62, ALogP 2.45, HBA 4, HBD 0, PSA 64.17, QED 0.72
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)CCN(C(=O)C1CCN(C3CCC3)CC1)C2
InChIKey: MLILONRAKOUBBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.57, ALogP 3.41, HBA 3, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CCCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1
InChIKey: BRBBMJRDWFBQSF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor long form expressed in CHOK1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding after 3 hrs by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 438.62, ALogP 3.69, HBA 3, HBD 0, PSA 47.1, QED 0.71
Compound (SMILES): CN1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: ZBLAOOSANUIXDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.47, ALogP 1.04, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): CC(C)N1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1
InChIKey: BNSBTAITEDOQSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 349.52, ALogP 1.82, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CC2)CC1
InChIKey: NJFZTKMJPXQEAK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 347.5, ALogP 1.57, HBA 4, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCC2)CC1
InChIKey: VWXSSZKDKLMIKA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 361.53, ALogP 1.96, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCC2)CC1
InChIKey: ALQZUQZQVVJRCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 375.56, ALogP 2.35, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: NDQLDTNYXPALFM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 389.58, ALogP 2.74, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCCCC2)CC1
InChIKey: BHYFXCHSCDCVLL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.61, ALogP 3.13, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCCN(C2CCC2)CC1
InChIKey: BDOPQVFPHYQRME-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.56, ALogP 2.35, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(c2ccncc2)CC1
InChIKey: XPRNBTJMAWYDGA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 384.52, ALogP 2.01, HBA 5, HBD 0, PSA 48.91, QED 0.8
Compound (SMILES): O=C(C1CC12CCN(C1CCC1)CC2)N1CCN(C2CCOCC2)CC1
InChIKey: PTCXZEFMBLDAIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 361.53, ALogP 1.96, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): O=C(C1CC12CCNCC2)N1CCN(C2CCCCC2)CC1
InChIKey: LTRWEPKBKLCBSR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 305.47, ALogP 1.85, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C(C1CC12CCN(C1CCCCC1)CC2)N1CCN(C2CCCCC2)CC1
InChIKey: QPIDVPNKLQNIIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by electrophysiological analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 387.61, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CC(C)N1CCC2(CC1)CC2C(=O)N1CCN(C2CCCCC2)CC1
InChIKey: DQRBPCUQZWNCKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHOK1 cells after 1.5 hrs by scintillation proximity assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 347.55, ALogP 2.97, HBA 3, HBD 0, PSA 26.79, QED 0.79
Compound (SMILES): CCCC[C@@H](O)/C=C(C)/C=C/C=C\C(=O)N1CCCC1=O
InChIKey: ZYPGADGCNXOUJP-FMHFZIMOSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Noncompetitive inhibition of recombinant rat DNA polymerase beta using dTTP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 291.39, ALogP 2.75, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C(O)c1cc2c(-c3ccc(C(F)(F)F)cc3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: VWKNTTXTYUWGGN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.25, ALogP 4.46, HBA 3, HBD 2, PSA 96.23, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: VSQVKFKWAYVULS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 339.31, ALogP 3.4, HBA 4, HBD 3, PSA 125.33, QED 0.5
Compound (SMILES): Nc1cccc(-c2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: QGINGYPPWQBMAK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.27, ALogP 3.02, HBA 4, HBD 3, PSA 122.25, QED 0.39
Compound (SMILES): CC(C)Cc1ccc([N+](=O)[O-])c2[nH]c(C(=O)O)cc12
InChIKey: CWCBBSPWYXYZCK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 262.26, ALogP 2.97, HBA 3, HBD 2, PSA 96.23, QED 0.65
Compound (SMILES): CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)cc2c1
InChIKey: GDYZMBRHEJVBGD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 262.26, ALogP 2.97, HBA 3, HBD 2, PSA 96.23, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(-c2cc([N+](=O)[O-])c3[nH]c(C(=O)O)cc3c2)c1
InChIKey: FMHZOTDAMDXGJS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 339.31, ALogP 3.4, HBA 4, HBD 3, PSA 125.33, QED 0.5
Compound (SMILES): COc1cccc(Nc2cc([N+](=O)[O-])c3[nH]c(C(=O)O)cc3c2)c1
InChIKey: WKISXKAIVZDYHO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.3, ALogP 3.53, HBA 5, HBD 3, PSA 117.49, QED 0.49
Compound (SMILES): CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cccc12
InChIKey: XBKSEZSINQHZPF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 234.21, ALogP 2.34, HBA 3, HBD 2, PSA 96.23, QED 0.63
Compound (SMILES): CC(C)Cc1c(C(=O)O)[nH]c2c([N+](=O)[O-])cccc12
InChIKey: HCEBMPIOXCOVPW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 262.26, ALogP 2.97, HBA 3, HBD 2, PSA 96.23, QED 0.65
Compound (SMILES): O=C(O)c1[nH]c2c([N+](=O)[O-])cccc2c1-c1ccccc1
InChIKey: BQXZKLVLIANTAV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.25, ALogP 3.44, HBA 3, HBD 2, PSA 96.23, QED 0.57
Compound (SMILES): COc1cccc(-c2c(C(=O)O)[nH]c3c([N+](=O)[O-])cccc23)c1
InChIKey: PXZBWWWYRCVNLS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.28, ALogP 3.45, HBA 4, HBD 2, PSA 105.46, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(-c2c(C(=O)O)[nH]c3c([N+](=O)[O-])cccc23)c1
InChIKey: VADYZANXBBBACD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 339.31, ALogP 3.4, HBA 4, HBD 3, PSA 125.33, QED 0.5
Compound (SMILES): O=C(O)c1[nH]c2c([N+](=O)[O-])cccc2c1-c1cccc(F)c1
InChIKey: PQWGELSPIPTFHQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.24, ALogP 3.58, HBA 3, HBD 2, PSA 96.23, QED 0.57
Compound (SMILES): O=C(O)c1cc2c(Nc3ccccc3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: IYLWMBBQUBUEMF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.27, ALogP 3.52, HBA 4, HBD 3, PSA 108.26, QED 0.5
Compound (SMILES): COc1ccccc1Nc1ccc([N+](=O)[O-])c2[nH]c(C(=O)O)cc12
InChIKey: MFFISNLNMCDUGY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.3, ALogP 3.53, HBA 5, HBD 3, PSA 117.49, QED 0.49
Compound (SMILES): COc1cccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)c1
InChIKey: QEQRIHDIOPWGQK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 327.3, ALogP 3.53, HBA 5, HBD 3, PSA 117.49, QED 0.49
Compound (SMILES): COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)cc1
InChIKey: QWZMLRUEODEXFL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.3, ALogP 3.53, HBA 5, HBD 3, PSA 117.49, QED 0.49
Compound (SMILES): COc1ccc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)cc1OC
InChIKey: RYSVHISRUPVCRG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.32, ALogP 3.54, HBA 6, HBD 3, PSA 126.72, QED 0.45
Compound (SMILES): COc1cc(Nc2ccc([N+](=O)[O-])c3[nH]c(C(=O)O)cc23)cc(OC)c1OC
InChIKey: GWRRSDYREVCXHH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.35, ALogP 3.54, HBA 7, HBD 3, PSA 135.95, QED 0.41
Compound (SMILES): O=C(O)c1cc2c(Nc3cccc(C(F)(F)F)c3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: JIUJORAGUALOGE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 365.27, ALogP 4.54, HBA 4, HBD 3, PSA 108.26, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(C(F)(F)F)cc3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: ALOWQADTHIOASP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 365.27, ALogP 4.54, HBA 4, HBD 3, PSA 108.26, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(Nc3cccc(Cl)c3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: XMGPBVYOHVGVKG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.72, ALogP 4.17, HBA 4, HBD 3, PSA 108.26, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(Cl)cc3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: OIJPNQHDAFDZHL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.72, ALogP 4.17, HBA 4, HBD 3, PSA 108.26, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(Nc3cccc([N+](=O)[O-])c3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: FMCUOKDABPVORH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.27, ALogP 3.43, HBA 6, HBD 3, PSA 151.4, QED 0.47
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc([N+](=O)[O-])cc3)ccc([N+](=O)[O-])c2[nH]1
InChIKey: VQFFQCIJAYKCJK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human recombinant FBPase expressed in Escherichia coli BL21(DE3) by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupled assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 342.27, ALogP 3.43, HBA 6, HBD 3, PSA 151.4, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C)c(C)c3)c2cc1OC
InChIKey: RBPYJYDXSQJZHI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 4.01, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(C(C)=O)cc3)c2cc1OC
InChIKey: FHODFBPGUBHIJG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-fused CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.59, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): Oc1ccc([C@@H]2COc3cc(O)ccc3C2)cc1
InChIKey: ADFCQWZHKCXPAJ-LBPRGKRZSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of sodium acetate-mediated aggregation preincubated for 30 mins followed by sodium acetate addition measured after 96 hrs by thioflavin T assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 242.27, ALogP 2.82, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ncc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c([C@@H]3CCCO3)n2)C[C@H](C)O1
InChIKey: NXWVVBLDHYPTTK-FMYPJOCKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 456.59, ALogP 2.61, HBA 7, HBD 2, PSA 96.81, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1nc([C@H]2CCCO2)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)s1
InChIKey: PIFAEBMMXJCYHZ-MJTXZUSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 440.59, ALogP 2.21, HBA 7, HBD 2, PSA 105.59, QED 0.73
Compound (SMILES): COc1nc([C@H]2CCCO2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: XCUHEQGKBQYLBY-MCMXVRIYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 378.49, ALogP 2.67, HBA 6, HBD 2, PSA 80.68, QED 0.84
Compound (SMILES): COCCOc1nc([C@H]2CCCO2)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)s1
InChIKey: PHJJRKCFEZRGAM-DZAUCAQVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 422.55, ALogP 2.69, HBA 7, HBD 2, PSA 89.91, QED 0.66
Compound (SMILES): COC[C@H](C)Oc1nc([C@H]2CCCO2)c(C(=O)NC2C3CC4CC2CC(O)(C4)C3)s1
InChIKey: NOPQNRGOWFWXMS-BFTCGCBKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 436.57, ALogP 3.08, HBA 7, HBD 2, PSA 89.91, QED 0.68
Compound (SMILES): N#CC1CC(Oc2nc([C@H]3CCCO3)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)s2)C1
InChIKey: AGVUEZNRBIZFEF-ZOUMWYHVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 443.57, ALogP 3.34, HBA 7, HBD 2, PSA 104.47, QED 0.72
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OC2CCOCC2)nc1[C@H]1CCCO1
InChIKey: PKFRAMMZHQBMFC-WIRDFQLBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 448.59, ALogP 3.22, HBA 7, HBD 2, PSA 89.91, QED 0.72
Compound (SMILES): COc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: FCECXZPTWNUAPA-XBGSMQMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 348.47, ALogP 2.7, HBA 5, HBD 2, PSA 71.45, QED 0.88
Compound (SMILES): CCOc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: WETDHKDELFACOV-OTROEKDUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 362.5, ALogP 3.09, HBA 5, HBD 2, PSA 71.45, QED 0.84
Compound (SMILES): CC(C)Oc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: XLONFDACTTUKCS-GLXINYNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 376.52, ALogP 3.48, HBA 5, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OCCO)nc1C1CC1
InChIKey: NJXRHIKVLFLBME-OTROEKDUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.49, ALogP 2.06, HBA 6, HBD 3, PSA 91.68, QED 0.7
Compound (SMILES): COCCOc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: ACMDXKZEHRFMAQ-GLXINYNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 392.52, ALogP 2.72, HBA 6, HBD 2, PSA 80.68, QED 0.7
Compound (SMILES): COC[C@@H](C)Oc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: TVQPFMNHVQUFGF-VGKNJCEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 406.55, ALogP 3.1, HBA 6, HBD 2, PSA 80.68, QED 0.73
Compound (SMILES): COC[C@H](C)Oc1nc(C2CC2)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: TVQPFMNHVQUFGF-VVATYQJGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.55, ALogP 3.1, HBA 6, HBD 2, PSA 80.68, QED 0.73
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(O[C@@H]2CCCO2)nc1C1CC1
InChIKey: DQNBVBVCWVYYJO-YGLIMNFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.53, ALogP 3.21, HBA 6, HBD 2, PSA 80.68, QED 0.79
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OC2CCOCC2)nc1C1CC1
InChIKey: RPLJDCCDRTXZTG-VNMKMBSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.56, ALogP 3.25, HBA 6, HBD 2, PSA 80.68, QED 0.77
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1sc(OCC2CC2)nc1C1CC1
InChIKey: CWEPPYUBHMHVTJ-WSXVDWDSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 388.53, ALogP 3.48, HBA 5, HBD 2, PSA 71.45, QED 0.78
Compound (SMILES): N#CC1(COc2nc(C3CC3)c(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)s2)CC1
InChIKey: VITQRHMGQIAZJU-KIHWKNMKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.54, ALogP 3.37, HBA 6, HBD 2, PSA 95.24, QED 0.75
Compound (SMILES): CCCSc1nc(C)sc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: CDUSNQGFNPWPJQ-CBJHUEPOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 366.55, ALogP 3.62, HBA 5, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): Cc1nc(C(F)(F)F)c(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)s1
InChIKey: LSQBAUUNIXTLLU-ULOMTCKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of N-terminal 6-His-tagged full-length mouse 11beta-HSD1 assessed as conversion of cortisone to cortisol after 25 mins by competitive HTRF assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 360.4, ALogP 3.14, HBA 4, HBD 2, PSA 62.22, QED 0.85