lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2C(=O)COc3ccccc32)CC1
InChIKey: NNRBEHWLAFGHPH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 486.57, ALogP 3.55, HBA 6, HBD 1, PSA 79.31, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: AJVUWOJCUJMYCS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 472.54, ALogP 3.9, HBA 7, HBD 1, PSA 84.91, QED 0.39
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2C(=O)Cc3ccccc32)CC1
InChIKey: VFJLUSQFBJYEIR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.57, ALogP 3.71, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: RYNOMDCROVJNRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(NC1CCN(CC(O)COc2ccccc2C(=O)c2ccccc2)CC1)c1ccccc1
InChIKey: LRUQDGQDQUKJEI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.56, ALogP 3.55, HBA 5, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(C(=O)Nc2ccccc2)CC1
InChIKey: DFHYYUOTBAUYHX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.56, ALogP 4.01, HBA 5, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: MFAWWJPOJNZHOM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: XSYRPGQSNLOMKV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2)CC1
InChIKey: WNTURYBMEBLEJN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.46, ALogP 2.55, HBA 4, HBD 1, PSA 53.01, QED 0.85
Compound (SMILES): COc1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: WWJPTIQVZZTQLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: NCDRTMQMVMDRCU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): COc1ccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)cc1
InChIKey: BOXIFJWEKQNIOS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): O=C1c2ccccc2CN1C1CCN(CC(O)COc2ccccc2C(F)(F)F)CC1
InChIKey: UMNHBQRHGQYCEP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse NaV1.7 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.46, ALogP 3.57, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: XHHSQAOCTYSLLM-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/CyclinT expressed in baculovirus infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKK as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIKey: YEPBUHWNLNKZBW-FDVAVYTKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 804.91, ALogP 5.57, HBA 10, HBD 2, PSA 160.13, QED 0.29
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-DYXWJJEUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCNC4)nc23)c(C(F)F)n1
InChIKey: YNYXDDGCGKZVTQ-SNVBAGLBSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: IRAK4 Kinase Assay: The kinase activity of IRAK4 is determined by its ability to catalyze the phosphorylation of a fluorescent polypeptide substrate. The extent of phosphorylation is measured using the IMAP technology (Molecular Devices) where the phosphorylated fluorescent substrate binds to the large M(III)-based nanoparticles which reduces the rotational speed of the substrate and thus increases its fluorescent polarization (FP).20 μL reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DDT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μL of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.4, ALogP 1.82, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SBHAEUEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-IRFCIJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: OOOKPENMJKOYJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5HT2b
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.0355 nM (pChEMBL 10.449999809265137)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: NVIMRDPIWGJULC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 360.43, ALogP 1.96, HBA 7, HBD 2, PSA 101.54, QED 0.58
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): NC1CCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)n2)CC1
InChIKey: GZNLJOZSXCJLOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 389.44, ALogP 3.15, HBA 6, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1
InChIKey: XVJJTRNNWYKRTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 357.42, ALogP 2.49, HBA 6, HBD 2, PSA 82.62, QED 0.59
Compound (SMILES): Cc1n[nH]c2cnc(-c3cccnc3)cc12
InChIKey: UQUBWQXJXQJXPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1F)C1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: KMSFTQMRXXGIJL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 476.52, ALogP 6.14, HBA 5, HBD 0, PSA 55.57, QED 0.23
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: LKVJROOIPKZVDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 471.53, ALogP 6.42, HBA 6, HBD 0, PSA 64.53, QED 0.26
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: DRXDGURYDDKZLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 485.56, ALogP 6.35, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: JZZWBHDXYLOBGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.59, ALogP 6.54, HBA 6, HBD 0, PSA 64.53, QED 0.21
Compound (SMILES): CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1
InChIKey: TVMSDNWCQAGRCR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 499.59, ALogP 6.91, HBA 6, HBD 0, PSA 64.53, QED 0.22
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)cc2c(C)cc(C)cc21
InChIKey: RKBQFQARDYWAHE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.49, ALogP 4.8, HBA 3, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)cc(C)cc21
InChIKey: SJPVZIDWKSNHDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human HEK293T cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki = 224.46 nM (pChEMBL 6.650000095367432)
Descriptors: MW 365.48, ALogP 4.2, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HOQHLSXELYFJKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.59, ALogP 3.41, HBA 9, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: VJQPNQROUWVJQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 329.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: RGZXAQQHXALOBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Competitive binding affinity to human BTK in presence of immobilized ligand
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 514.59, ALogP 3.91, HBA 9, HBD 2, PSA 110.61, QED 0.31
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@@H](N3Cc4ccccc4NC3=O)C1)C2
InChIKey: BUYVTPGEWYQFCF-RSPOEFSDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.53, ALogP 3.51, HBA 4, HBD 1, PSA 65.12, QED 0.82
Compound (SMILES): N#Cc1ccc(Nc2ncnc(Nc3ccc(C(=N)N)cc3)c2[N+](=O)[O-])cc1
InChIKey: SHIUJOLGVWYPDY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Non-competitive inhibition of PRMT1 (unknown origin) using biotinylated histone H4-derived peptide as substrate by Michaelis-Menten kinetic equation analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.36, ALogP 3.03, HBA 8, HBD 4, PSA 166.64, QED 0.22
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: GARYHNNCUAMEQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human Liver microsomes after 5 mins by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.35, ALogP 1.55, HBA 7, HBD 0, PSA 97.4, QED 0.56
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: VMQJQZZJFVZNTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human Liver microsomes after 5 mins by LC-MS/MS method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.24, ALogP 1.84, HBA 7, HBD 0, PSA 97.4, QED 0.56
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
InChIKey: ICYNYWFGIDGBRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Reversible inhibition of CYP2C8 amodiaquine-N-deethylase activity in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.78, ALogP 1.72, HBA 5, HBD 2, PSA 90.11, QED 0.84
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GQJHXMFPCFNLPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.43, ALogP 0.1, HBA 10, HBD 4, PSA 217.7, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)/C(=N/c1cccc(S(N)(=O)=O)c1)C(=O)N2
InChIKey: MGEFUUBEKQFGOS-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expressed in Escherichia coli preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 315.35, ALogP 1.72, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2C(=O)CN(C)CC(=O)N2CCOCC2)cc1
InChIKey: LRHFIHBNRRLFSM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Antagonist activity at rat CaSR expressed in HEK293 cells assessed as inhibition of Ca2+-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 421.5, ALogP 2.82, HBA 5, HBD 1, PSA 74.87, QED 0.59
Compound (SMILES): COc1cc2c3c(c1OCc1ccc(Br)cc1)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: AJIMVLSQIMXLNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]-LY278584 from recombinant human 5-HT3 receptor after 1.5 hrs by Microbeta scintillation counting analysis
Measurement: Ki > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 494.39, ALogP 5.52, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCCCC(=O)NO
InChIKey: HQVSMMXKDYANJJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by fluorometric assay using Fluor de Lys substrate
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.34, ALogP 5.13, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): O=C(NO)[C@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZQYRDNFYQHYIPA-SCLBCKFNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 482.35, ALogP 2.76, HBA 7, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WIGAWQAOMBSMTI-VGOFRKELSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 570.48, ALogP 3.28, HBA 6, HBD 3, PSA 132.88, QED 0.3
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WIGAWQAOMBSMTI-HTAPYJJXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 570.48, ALogP 3.28, HBA 6, HBD 3, PSA 132.88, QED 0.3
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: HUROJPARIBKVDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.86, ALogP 5.24, HBA 5, HBD 3, PSA 102.16, QED 0.38
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: RVWOJJBVBVIEID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 2.22, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: OFEXDHUBLMOHCY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Radioligand Binding Assay I : For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150μΙ) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 100 pM of the radioligand ([125l]orexin A, 2100 Ci/mmole, 50 μΙ), and with various concentrations of compounds of the invention (50 μΙ) in triplicates.
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.45, ALogP 4.91, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125l]orexin A from human orexin 2 receptor expressed in CHO cells after 1 hr
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)n[nH]c2n1)c1ccccc1
InChIKey: KFHGSCZEZXGFSX-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay I : For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150μΙ) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 100 pM of the radioligand ([125l]orexin A, 2100 Ci/mmole, 50 μΙ), and with various concentrations of compounds of the invention (50 μΙ) in triplicates.
Measurement: Kd = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.43, ALogP 4.9, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=C(Nc1cc2ncncc2cc1OCc1cccc(Cl)c1)Nc1cccc2ccccc12
InChIKey: CIGZUVLALLRNKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 454.92, ALogP 6.66, HBA 4, HBD 2, PSA 76.14, QED 0.31
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@@H]3F)c2)cn1
InChIKey: VDDPPIGLCDMNCU-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cell membranes by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.35, ALogP 1.77, HBA 7, HBD 2, PSA 111.72, QED 0.84
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: MLGZKVPTJOZDIX-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.6, ALogP 4.08, HBA 4, HBD 3, PSA 95.66, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCCCC3)cc21
InChIKey: BNTZRKSEGYXAIV-AZGAKELHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 435.61, ALogP 4.67, HBA 4, HBD 4, PSA 87.38, QED 0.53
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCCCC3)ccc21
InChIKey: VTURHVYLUFXVJQ-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 477.65, ALogP 4.62, HBA 4, HBD 3, PSA 95.66, QED 0.57
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3Cc4ccccc4C3)ccc21
InChIKey: SDHVKIPCPNNVQK-XZWHSSHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 511.67, ALogP 4.45, HBA 4, HBD 3, PSA 95.66, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3CCc4ccccc43)cc21
InChIKey: TTXSDEBRWAKODM-PBJPIWIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 469.63, ALogP 4.82, HBA 4, HBD 4, PSA 87.38, QED 0.42
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCc4ccccc43)ccc21
InChIKey: SWFRGHVUTBNYJG-ZWBSKDEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 511.67, ALogP 4.77, HBA 4, HBD 3, PSA 95.66, QED 0.44
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: RYNOMDCROVJNRQ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: A2APX8
Assay: Inhibition of mouse NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): O=C(c1ccccc1)c1cccc(OCC(O)CN2CCC(N3Cc4ccccc4C3=O)CC2)c1
InChIKey: MFAWWJPOJNZHOM-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: A2APX8
Assay: Inhibition of mouse NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 470.57, ALogP 3.78, HBA 5, HBD 1, PSA 70.08, QED 0.51
Compound (SMILES): COc1ccccc1OCC(O)CN1CCC(N2Cc3ccccc3C2=O)CC1
InChIKey: WWJPTIQVZZTQLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: A2APX8
Assay: Inhibition of mouse NaV1.1 by IonWorks quattro automated electrophysiology assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 396.49, ALogP 2.56, HBA 5, HBD 1, PSA 62.24, QED 0.78
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: XHHSQAOCTYSLLM-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cell membranes by radioligand binding assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.35, ALogP 2.24, HBA 6, HBD 2, PSA 113.39, QED 0.86
Compound (SMILES): CN(C)c1nccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc12
InChIKey: BTEXCOZQDANGMU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 expressed in bacteria using GRSRSRSRSRSR as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.37, ALogP 3.66, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIKey: YEPBUHWNLNKZBW-FDVAVYTKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 804.91, ALogP 5.57, HBA 10, HBD 2, PSA 160.13, QED 0.29
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SBHAEUEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane after 120 mins by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: PAVYSOUZQLFNIW-IRFCIJBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: OOOKPENMJKOYJM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Binding affinity to LTD4 (unknown origin)
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: LKVJROOIPKZVDQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 471.53, ALogP 6.42, HBA 6, HBD 0, PSA 64.53, QED 0.26
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: DRXDGURYDDKZLG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 3153 nM (pChEMBL 5.5)
Descriptors: MW 485.56, ALogP 6.35, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HOQHLSXELYFJKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 746 to 750 deletion mutant phosphorylation in human HCC827 cells after 60 mins by mesoscale multiplex assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.59, ALogP 3.41, HBA 9, HBD 2, PSA 104.62, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: VJQPNQROUWVJQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 525.61, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: RGZXAQQHXALOBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Competitive binding affinity to human wild type EGFR in presence of immobilized ligand
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.59, ALogP 3.91, HBA 9, HBD 2, PSA 110.61, QED 0.31
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@@H](N3Cc4ccccc4NC3=O)C1)C2
InChIKey: BUYVTPGEWYQFCF-RSPOEFSDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 412.53, ALogP 3.51, HBA 4, HBD 1, PSA 65.12, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O
InChIKey: ICYNYWFGIDGBRD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.78, ALogP 1.72, HBA 5, HBD 2, PSA 90.11, QED 0.84
Compound (SMILES): Nc1c(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GQJHXMFPCFNLPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.43, ALogP 0.1, HBA 10, HBD 4, PSA 217.7, QED 0.3
Compound (SMILES): COc1ccc(-c2[nH]c3ccccc3c2C(=O)CN(C)CC(=O)N2CCOCC2)cc1
InChIKey: LRHFIHBNRRLFSM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Antagonist activity at rat CaSR expressed in HEK293 cells assessed as inhibition of Ca2+-induced inositol monophosphate accumulation after 1 hr by FRET assay
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 421.5, ALogP 2.82, HBA 5, HBD 1, PSA 74.87, QED 0.59
Compound (SMILES): COc1cc2c3c(c1OCc1ccc(Br)cc1)-c1cc4c(cc1CC3N(C)CC2)OCO4
InChIKey: AJIMVLSQIMXLNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5-HT7 receptor after 1.5 hrs by Microbeta scintillation counting analysis
Measurement: Ki > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 494.39, ALogP 5.52, HBA 5, HBD 0, PSA 40.16, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WIGAWQAOMBSMTI-VGOFRKELSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 570.48, ALogP 3.28, HBA 6, HBD 3, PSA 132.88, QED 0.3
Compound (SMILES): O=C(NO)[C@H]1C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WIGAWQAOMBSMTI-HTAPYJJXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 570.48, ALogP 3.28, HBA 6, HBD 3, PSA 132.88, QED 0.3
Compound (SMILES): NC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIKey: HUROJPARIBKVDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition after 72 hrs by MTS assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 437.86, ALogP 5.24, HBA 5, HBD 3, PSA 102.16, QED 0.38
Compound (SMILES): CC(=O)N1CCCn2nc(COc3ccccc3)cc21
InChIKey: RVWOJJBVBVIEID-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.32, ALogP 2.22, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): CC(NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1)c1ccccc1
InChIKey: OFEXDHUBLMOHCY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay I : For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150μΙ) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 100 pM of the radioligand ([125l]orexin A, 2100 Ci/mmole, 50 μΙ), and with various concentrations of compounds of the invention (50 μΙ) in triplicates.
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.45, ALogP 4.91, HBA 5, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)cc1
InChIKey: GUDQJFKBBOAOIC-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.48, ALogP 4.92, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1[C@H](C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1
InChIKey: KNSSBXCHRPNPDS-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.47, ALogP 4.25, HBA 6, HBD 2, PSA 97.72, QED 0.44
Compound (SMILES): C[C@H](NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)n[nH]c2n1)c1ccccc1
InChIKey: KFHGSCZEZXGFSX-AWEZNQCLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay I : For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 receptors, were washed with HEPES (10 mM, pH 7.5), scraped off the culture plates with the same buffer, and centrifuged at 4 C for 5 min at 2500 x g. The cell pellet was either stored at -80 C or used directly. Before the experiments, cell membranes were re-suspended in binding assay buffer (10 mM HEPES, 0.5% (w/v) bovine serum albumin, pH 7.5) by homogenisation with a Polytron homogeniser at 50 Hz for 20 s. In competition experiments, cell homogenates (150μΙ) were incubated in assay buffer (10 mM HEPES, pH 7.5, 0.5 % (w/v) bovine serum albumin, 5 mM MgCI2, 1 mMCaCI2, and tween 0.05%) for 1 h at room temperature with about 100 pM of the radioligand ([125l]orexin A, 2100 Ci/mmole, 50 μΙ), and with various concentrations of compounds of the invention (50 μΙ) in triplicates.
Measurement: Kd = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 440.43, ALogP 4.9, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=C(Nc1cc2ncncc2cc1OCc1cccc(Cl)c1)Nc1cccc2ccccc12
InChIKey: CIGZUVLALLRNKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.92, ALogP 6.66, HBA 4, HBD 2, PSA 76.14, QED 0.31
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccccc3)ccc21
InChIKey: MLGZKVPTJOZDIX-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 471.6, ALogP 4.08, HBA 4, HBD 3, PSA 95.66, QED 0.5
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(CC3CCCCC3)ccc21
InChIKey: VTURHVYLUFXVJQ-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 cell membrane for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 477.65, ALogP 4.62, HBA 4, HBD 3, PSA 95.66, QED 0.57
Compound (SMILES): COc1ccc2c(O[C@H]3CCN4C(=O)N(C)CCCC/C=C/[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C
InChIKey: YEPBUHWNLNKZBW-FDVAVYTKSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22309
Assay: Inhibition of human UGT1A1
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 804.91, ALogP 5.57, HBA 10, HBD 2, PSA 160.13, QED 0.29
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H](N3CCCC3)CCC[C@H]21
InChIKey: PAVYSOUZQLFNIW-SBHAEUEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in rat brain membrane after 120 mins by scintillation counting
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7