lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc2)CC1
InChIKey: ZTPJRXHTKPICNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 923.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 583.66, ALogP 6.3, HBA 7, HBD 1, PSA 96.89, QED 0.27
Compound (SMILES): CN(C)Cc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1.Cl.Cl
InChIKey: JYROQQLCTCTCDS-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 604.77, ALogP 5, HBA 8, HBD 1, PSA 84.75, QED 0.35
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)C(C)C
InChIKey: FJXYQEIZYBJVSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 914.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.67, ALogP 6.45, HBA 6, HBD 2, PSA 79.38, QED 0.21
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCCN3CCOCC3)cc2o1
InChIKey: VSLGIPZHVMRWRE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 487.6, ALogP 4.26, HBA 7, HBD 2, PSA 79.99, QED 0.32
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: KQERORPUPHLRGX-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.52, ALogP 2.05, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1
InChIKey: TYTLARZOLKJSJU-JTHBVZDNSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human N-terminal GST-tagged LSD1 expressed in Escherichia coli using ARTK (Me)-2QTARKSTGGKAPRKQLA as substrate/FLAG-tagged CoREST transfected in HEK293F cells incubated for 5 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)c(F)c1
InChIKey: JONJATYOSABZNY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/Cyclin D3 in presence of ATP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.58, ALogP 3.42, HBA 7, HBD 2, PSA 95.39, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: DJXZRXQLRACUED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 636.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.42, ALogP 5.3, HBA 5, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(C#N)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: FPHUVWXFTZJVHH-CNHNBJTMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 613.85, ALogP 5.71, HBA 7, HBD 2, PSA 89.86, QED 0.41
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCC(C(F)(F)F)CC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: DECBJWJFYATRIC-TUJCNOEBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 618.72, ALogP 5.5, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2F)cn1
InChIKey: BQMSNFVGBGXSDZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 314.28, ALogP 2.67, HBA 7, HBD 1, PSA 98.77, QED 0.59
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P97952
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3C[C@H]4CNC[C@H]4C3)c2)CC1
InChIKey: CVYOSJCOGLYDCU-JOMIMTMJSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 576.76, ALogP 4.95, HBA 6, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OCC(O)CO)c12
InChIKey: DDDSGZFENQKDDY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: IonWorks Quattro system: Quattro is controlled using IonWorks v2 software to perform the following steps:a. Add 3.5 ul cells plus 3.5 ul external buffer to wells of Quattro Patch Plateb. Circulate amphotericin B and internal buffer onto cellsc. Apply the following voltage protocol: Pulse 1: 15 mV for 300 milliseconds (ms), followed by Pulse 2: −120 mV for 400 ms, then Pulse 3: −15 mV for 400 ms, and finally Pulse 4: −120 mV to 40 mV over 500 ms (this is a voltage ramp).d. Measure magnitude of inward potassium current at time point between 1200-1220 ms from start of Pulse 1 (i.e. during the voltage ramp phase).e. Add 3.5 ul of diluted compounds (or DMSO) to wells and repeat steps c-d (final compound concentrations are 50 uM to 0.1 uM, for potent compounds 0.5 uM to 0.01 uM and each concentration is tested in quadruplicatei.e. in 4 separate wells).f. The difference between current magnitude pre vs. post-compound gives a measure of GIRK1/4 inhibition.7. Data analysis:IC50 values are calculated by plotting the percentage of current inhibition (normalized to the DMSO-only control) as a function of compound concentration using standard data analysis software.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)C(C)S
InChIKey: IMIDYBQMXWFUIG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: KQERORPUPHLRGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 405.52, ALogP 2.05, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)(C)S)cc1
InChIKey: IQEYSQCGFQVIBG-BUHFOSPRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 5.15, HBA 4, HBD 2, PSA 55.13, QED 0.57
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: KQERORPUPHLRGX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.52, ALogP 2.05, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(F)(F)F)CC1
InChIKey: PCZLHHXHFHLORK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CCC(CO)Nc1nc(NCc2cc(C)ccc2O)c2ncn(C(C)C)c2n1
InChIKey: KWXOHZOEEBOAEO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 384.48, ALogP 3.22, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): Cn1cc(-c2nc(Nc3cccc([N+](=O)[O-])c3)ncc2F)cn1
InChIKey: BQMSNFVGBGXSDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 314.28, ALogP 2.67, HBA 7, HBD 1, PSA 98.77, QED 0.59
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)/C(=N/c2cccc(F)c2)S1
InChIKey: BBFADOMAPZXJDB-XLNRJJMWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human LN-229 cells assessed as decrease in phosphorylation of AKT at Ser473 level incubated for 24 hrs by immunoblot assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.29, ALogP 5.79, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(F)cc4OCc4ccccc4)n3)cc2)CC1
InChIKey: ZTPJRXHTKPICNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 923.8 nM (pChEMBL 6.03000020980835)
Descriptors: MW 583.66, ALogP 6.3, HBA 7, HBD 1, PSA 96.89, QED 0.27
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1)C(C)C
InChIKey: FJXYQEIZYBJVSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 914.6 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.67, ALogP 6.45, HBA 6, HBD 2, PSA 79.38, QED 0.21
Compound (SMILES): O=C(O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: DJXZRXQLRACUED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 636.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.42, ALogP 5.3, HBA 5, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(F)(F)F)CC1
InChIKey: PCZLHHXHFHLORK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/Cyclin A using Myelin basic protein as substrate by ATP competitive assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)/C(=N/c2cccc(F)c2)S1
InChIKey: BBFADOMAPZXJDB-XLNRJJMWSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human LN-229 cells assessed as decrease in phosphorylation of AKT at Ser473 level incubated for 24 hrs by immunoblot assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.29, ALogP 5.79, HBA 3, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc(N)c4C(=O)c4ccccc4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: SAWWLSSTGYLEPC-GSGKNRHYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 563.46, ALogP 3.34, HBA 9, HBD 5, PSA 160.27, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)c3ccccc3C2=O)cc1
InChIKey: RNSUHTAEBYEHIU-SNAWJCMRSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.32, ALogP 3.71, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CCn1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(C#CC(C)(C)O)cc2c1
InChIKey: UOSBYHTUTHKBCD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.47, ALogP 5.05, HBA 4, HBD 1, PSA 50.94, QED 0.49
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
InChIKey: IQMJRVASBDOVFL-VUIBPRDZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.71, ALogP 1.13, HBA 8, HBD 5, PSA 197.07, QED 0.17
Compound (SMILES): O=C1CCCc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc21
InChIKey: GIIGGIVLNUQNOT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 405.46, ALogP 4.45, HBA 6, HBD 0, PSA 73.04, QED 0.44
Compound (SMILES): COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(OC)c1
InChIKey: GSVOFGLOXPEEQI-FRKPEAEDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) assessed as reduction in PGE2 production
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C[C@H]4C[C@@H]3CO4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: OJGCIMWGSOFSKL-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 529.56, ALogP 2.67, HBA 10, HBD 2, PSA 131.04, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: QIMGNSRYFCYLDZ-CEVYIAARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2O)N3)ccc1F
InChIKey: PDGGJEIANSHNLJ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 445.48, ALogP 2.83, HBA 8, HBD 4, PSA 125.47, QED 0.44
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(NC(=O)C(=O)O)ccc3n2Cc2ccc(C(=O)O)cc2)c(Cl)c1Cl
InChIKey: XOAFVAOSKYSOIS-NFFVHWSESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 547.38, ALogP 4.16, HBA 6, HBD 4, PSA 153.85, QED 0.28
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(CC2CC2)CC1
InChIKey: RTCUISRNUXBXEK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 693.94, ALogP 5.52, HBA 8, HBD 2, PSA 98.61, QED 0.23
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@@H](c3ccccc3)CC[C@H](C)[C@H]2C)c1
InChIKey: NSOOLGNLWQNCKX-FRQCXROJSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.45, ALogP 3.72, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CN(C(=O)[C@H](N)Cc1ccccc1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: CSTXVVUPIOKWSB-OAQYLSRUSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 370.46, ALogP 3.76, HBA 3, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): CC(C)Oc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: SIQCRKPQRNZNQY-YVYGCQPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.59, ALogP 2.26, HBA 5, HBD 3, PSA 120.6, QED 0.49
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cc[nH]n1
InChIKey: NXZAKLGFIZADHY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 17.59 nM (pChEMBL 7.75)
Descriptors: MW 356.18, ALogP 3.12, HBA 3, HBD 1, PSA 66.06, QED 0.72
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BFNRQOMYJLNJFZ-SOKJKTNSSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 764.99, ALogP 3.47, HBA 12, HBD 6, PSA 184.6, QED 0.13
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2cc(N3CCN(C(C)=O)CC3)nc3nnnn23)cc1Cl
InChIKey: OGSUUNGOUHXJSO-CYBMUJFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 444.93, ALogP 2.41, HBA 9, HBD 1, PSA 100.78, QED 0.62
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RORGVUSRKHDNMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 272.2 nM (pChEMBL 6.570000171661377)
Descriptors: MW 683.84, ALogP 5.4, HBA 10, HBD 2, PSA 140.45, QED 0.21
Compound (SMILES): CN(C)CC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: FGHQAYVZDTUTCS-KKUOWXDVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452, ALogP 4.7, HBA 6, HBD 0, PSA 56.07, QED 0.56
Compound (SMILES): O=C1CCOc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: FOZPLVXEJQBGIB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 11.96 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.43, ALogP 3.9, HBA 7, HBD 0, PSA 82.27, QED 0.45
Compound (SMILES): Cc1sc(-c2ccccc2)nc1C1(CNC(=O)c2ccc(F)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: KMMJMRCVQTVNSU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 586.54, ALogP 5.55, HBA 5, HBD 3, PSA 100.19, QED 0.2
Compound (SMILES): O=C(Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: VIOLHSPFQKDMEF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.45, ALogP 6.36, HBA 4, HBD 5, PSA 110.52, QED 0.2
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)CC1
InChIKey: IEEQSROARLQNLC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 656.78, ALogP 6.85, HBA 8, HBD 2, PSA 94.55, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OCC)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: QWJWLKJTMFVFCO-WMGXGADPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1305.65
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)O3)cc1
InChIKey: CFPQKOXDIQRGKQ-CALCHBBNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 < 80 nM (pChEMBL 7.0970001220703125)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)NC1CCN(C(=O)c4ccc(C(=O)NCCCCC(=O)NO)cc4)CC1)(C3)C2
InChIKey: MSCNKZISKDYXGV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.73, ALogP 3.74, HBA 5, HBD 5, PSA 139.87, QED 0.18
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)N(C)C)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: ZNJJZAFVTOLVHF-SUDHRMLCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 1566 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.4, ALogP 2.44, HBA 5, HBD 0, PSA 68.37, QED 0.34
Compound (SMILES): COc1ccccc1-c1cccc(Nc2cccc(N3CCCNCC3)c2)n1
InChIKey: ODDISVVZPVDGCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.49, ALogP 4.3, HBA 5, HBD 2, PSA 49.42, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(O)c(O)c1
InChIKey: GDYMKBSHGVBTIX-GQCTYLIASA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 135000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3ccc(OCc4ccccc4)cc3)nc(N)c2C#N)cc1
InChIKey: GFSLTOANOUFTBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length PIM1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.52, ALogP 5.51, HBA 5, HBD 1, PSA 75.17, QED 0.44
Compound (SMILES): COC(=O)CNC(=O)C(C)(C)Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1
InChIKey: TUTGNQMQDNHSIK-RUZDIDTESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 588.71, ALogP 3.87, HBA 7, HBD 3, PSA 128.89, QED 0.29
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2OC)c1Cl
InChIKey: CMHKEUROBFRQKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 156.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.91, ALogP 3.63, HBA 7, HBD 2, PSA 102.32, QED 0.56
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CC3CCCCC3)CN2C1=O
InChIKey: RUDWSQPLBXOLBE-WEROJUEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1230.48
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@H](Cc1ccncc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: QUHRPNPCPKIDBA-KTLIKIDUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 932.54, ALogP 5.89, HBA 11, HBD 4, PSA 200.35, QED 0.16
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4ccc(N(C)C)cc4)N=C3c3ccc(Cl)cc3)cc2)no1
InChIKey: JBCSPWTVVKBTHW-UQQQWYQISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 562.05, ALogP 5.34, HBA 7, HBD 1, PSA 108.11, QED 0.31
Compound (SMILES): Cc1ccc(-c2noc(C3CCN(Cc4ccccc4Cl)CC3)n2)cc1
InChIKey: UDBLJMBCXCALCK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by DTNB reagent based assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 367.88, ALogP 5.08, HBA 4, HBD 0, PSA 42.16, QED 0.64
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCCCC1
InChIKey: REPYDZXCSLBXAK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 816.9 nM (pChEMBL 6.090000152587891)
Descriptors: MW 472.51, ALogP 5.37, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)[C@H]2C[C@@H](O)C2)c(C)c1
InChIKey: VQIWVCVBFXMUEH-OSGAQNHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 464.65, ALogP 5.65, HBA 5, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)c1cccc(OCCN)c1)c1cccc(-c2cccs2)c1
InChIKey: OCPQGTQIDGONFY-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 4.24, HBA 4, HBD 2, PSA 64.35, QED 0.66
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(CC3CCCC3)c(O)cc2O)cc1
InChIKey: YQYDSTIXHUNAGF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 364.45, ALogP 4.69, HBA 5, HBD 2, PSA 67.51, QED 0.69
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2cnn(C)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: BWYSJKGMNHIZPC-SECBINFHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.26, ALogP 3.98, HBA 5, HBD 3, PSA 91.81, QED 0.54
Compound (SMILES): O=c1cc(O)cc(-c2ccc(CCC3CC3)cc2)[nH]1
InChIKey: YAGUNJMFTKAFQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 255.32, ALogP 3.09, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1cccc(F)c1)CC2
InChIKey: ZIXJYDOUICRPLX-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.42, ALogP 3.08, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: NMXWSSWESOMDGR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.44, ALogP 5.48, HBA 4, HBD 5, PSA 110.52, QED 0.26
Compound (SMILES): COc1cc(CC(=O)Nc2cc(C3CCC3)[nH]n2)cc(OC)c1OC
InChIKey: UCDVZAJSQRLZDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 345.4, ALogP 2.88, HBA 5, HBD 2, PSA 85.47, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(Cl)cc(=O)oc3c2)cc1
InChIKey: LKVQTROTCQCDLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 6438 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.79, ALogP 2.67, HBA 5, HBD 1, PSA 99.6, QED 0.72
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(-n3cc(COc4ccccc4-c4nc(Cc5ccccc5)no4)nn3)cc2)no1
InChIKey: HDYXLZCWSJKLCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 569.6, ALogP 4.58, HBA 11, HBD 1, PSA 151.06, QED 0.25
Compound (SMILES): COC(=O)N1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)cn2)CC1
InChIKey: LAJQRKZHARCWDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 510.6, ALogP 4.77, HBA 9, HBD 1, PSA 109.26, QED 0.41
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@@H](CC[C@H](C)F)C(=O)C(=O)NC1CC1)C(C)(C)C
InChIKey: DOJDAYNLZHPBRS-DVHLYRJSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of wild type recombinant SARS-CoV-2 3CLpro (1 to 306 residues) expressed in Escherichia coli (DE3) competent cells using CP488-ESATLQSGLRKAK-(CPQ2)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 4 hrs by FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 524.63, ALogP 1.85, HBA 6, HBD 3, PSA 133.91, QED 0.37
Compound (SMILES): O=C(NC1(C(=O)N2CCN(Cc3ccccc3N3CCCC3)CC2)CCCCC1)Oc1ccccc1
InChIKey: ICZWSCKUSLWRGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 216.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.65, ALogP 4.42, HBA 5, HBD 1, PSA 65.12, QED 0.65
Compound (SMILES): CC(C)n1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)ccc21
InChIKey: FCEOSAVYYMNGSC-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.6, ALogP 5.91, HBA 6, HBD 2, PSA 93.32, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ACYPVNAKQMJPHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 553.66, ALogP 3.42, HBA 6, HBD 3, PSA 146.87, QED 0.26
Compound (SMILES): COc1cccc(OC)c1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: FTEMUJMVFKKLKC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.54, ALogP 5.73, HBA 6, HBD 0, PSA 48.63, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2ccc(O)c(O)c2)cc1
InChIKey: GSZMURAFUZDTTK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Binding affinity to SIRT1 (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 77310 nM (pChEMBL 4.110000133514404)
Descriptors: MW 270.33, ALogP 3.63, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCc1nn(C(C)c2nn(-c3cccc(C(N)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: IVAJONJTDUUZFC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.93, ALogP 3.67, HBA 8, HBD 2, PSA 130.53, QED 0.41
Compound (SMILES): Cc1ccccc1-c1cc(C2=CS(=O)(=O)c3ccccc3C2=O)on1
InChIKey: NNDJKCCKQSCRMC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 351.38, ALogP 3.66, HBA 5, HBD 0, PSA 77.24, QED 0.7
Compound (SMILES): CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)OCC)ccn1
InChIKey: BYEHKJQZHIERMZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.52, ALogP 1.93, HBA 6, HBD 1, PSA 74.77, QED 0.53
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(C[C@@H]1CNC[C@H]1O)CCCCCOc1ccccc1CN3
InChIKey: CSYVEHWJTGNMOY-PZJWPPBQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.6, ALogP 2.81, HBA 9, HBD 3, PSA 99.84, QED 0.54
Compound (SMILES): NC1=Nc2c(nc(N)[nH]c2=O)C1[C@@H]1O[C@H](CI)[C@@H](O)[C@H]1O
InChIKey: RLEQZFNPYUWNNU-ZDJGSJTNSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to human PNP assessed as inhibition constant by HTRF assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 407.17, ALogP -1.64, HBA 8, HBD 5, PSA 159.84, QED 0.29
Compound (SMILES): CN1CCN(c2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1
InChIKey: FEYYYCSDPLBOJT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 1.89, HBA 6, HBD 2, PSA 108.63, QED 0.66
Compound (SMILES): Cc1c(NC(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: LISIJHJQXVOPKS-VEILYXNESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 736.81, ALogP 2.83, HBA 9, HBD 4, PSA 167.26, QED 0.2