lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIKey: GBGRJGRIPIDCMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.41, ALogP 6.01, HBA 6, HBD 2, PSA 102.44, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@]12Cc1ccccc1CN(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C2=O
InChIKey: BHXKXFKXYLMONI-GWWKZWJGSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1250.46
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2cc(C(=O)O)nn2C)C1
InChIKey: UUAVKCMVTFBEJR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 567.43, ALogP 6.71, HBA 8, HBD 1, PSA 111.97, QED 0.25
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1O
InChIKey: LAEIDNUMTXOSSM-LFIBNONCSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 353.45, ALogP 3.06, HBA 4, HBD 1, PSA 47.02, QED 0.68
Compound (SMILES): Cc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)c(C)c1
InChIKey: WVYINMGLOOFRLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 471.62, ALogP 4.66, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1
InChIKey: WNBJBSFSPKVIPC-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 539.68, ALogP 4.52, HBA 6, HBD 3, PSA 118.84, QED 0.22
Compound (SMILES): Cc1nc2c(N)cc(N3CCOCC3)nn2c1Cc1cccc(F)c1C1CCNCC1
InChIKey: QIDVCXQDTQASFN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 424.52, ALogP 2.65, HBA 7, HBD 2, PSA 80.71, QED 0.67
Compound (SMILES): CCCOc1nc(-c2cncc(C3COB(O)C3)c2)c(F)cc1OC
InChIKey: CECUZGKZZDAYHR-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Cytokine Assays: Cytokine inhibitory activity is determined by measuring the effect of test agent on the release of the cytokines IL-4, IL-13 and IFNγ from human peripheral blood mononuclear cells (PBMCs) stimulated with the T-cell mitogen phytohemagglutinin-L (PHA-L). At the time of assay, human PBMCs (Astarte Biologics) are removed from cryopreservation, thawed quickly at 37° C., diluted in assay medium (RPMI-Gibco 1640 medium, 10% heat inactivated fetal bovine serum (HIFBS), 2 mM glutamine and 10 mM HEPES pH 7.4) and then centrifuged at 250×g for 5 minutes. The resulting cell pellet is re-suspended in assay medium to a concentration of approximately 5×106 cells/mL and 50 μL of this cell suspension (approximately 250,000 cells) is added to each well of a 384-well cell culture microtiter plate (Perkin Elmer). Varying concentrations of test compound are then diluted in assay medium and added to the assay plate wells in a volume of 25 μL. After −10 minutes at room temperature (21° C.) the cells are stimulated by the addition of 25 μL of PHA-L (14 μg/mL; Millipore) and the assay plate is placed in an incubator at 37° C. in a humidified environment in 5% carbon dioxide. The final assay conditions are approximately 250,000 human PBMCs per well in assay medium containing 3.5 μg/mL PHA-L and the indicated final concentration of test compound (approximately 10 μM to 9.5 μM by 4-fold dilution). The final concentration of DMSO in the assay is approximately 0.25%. After 48 hours, the assay plate is removed from the incubator and centrifuged at 250×g for 5 minutes. A portion of the resulting cell supernatant is then used to determine the amount of IL-4, IL-13 and IFNγ in each well. Cytokine measurements are made using human IL-4, IL-13 or IFNγ HTRF assay kits (CisBio) following the manufacturer's assay protocol. The concentrations and resulting effect values for tested compounds are plotted and the concentration of compound required for 50% effect (IC50) is determined with a four-parameter logistic dose response equation (E-WorkBook, ID Business Solutions Ltd.).
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 346.17
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(cn3)c(C(N)=O)nn4C(C)C)n2)CC1
InChIKey: DYJYQIBDYRRAPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 410.48, ALogP 2.26, HBA 9, HBD 2, PSA 124.08, QED 0.63
Compound (SMILES): Cn1cc2c(Cl)c(-c3n[nH]c4nc(N5C[C@@H]6[C@H](C5)[C@@]6(CN)c5cnsn5)cnc34)ccc2n1
InChIKey: FDEOWWUAPLHCMU-ZPEBFHCDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.97, ALogP 2.37, HBA 10, HBD 2, PSA 127.32, QED 0.4
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4ccc(F)c(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: KRSULARMICUWPV-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1cc2ccccc2o1
InChIKey: IAVFYUQINBVANV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) at 50 uM measured after 24 hrs by fluorometric based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.26, ALogP 3.41, HBA 3, HBD 2, PSA 68.26, QED 0.7
Compound (SMILES): O=C1Nc2ccc(Cl)c(F)c2[C@]2(CCN(c3cncc(C(=O)NCc4ccc(N5CCC5)nc4)n3)C2)O1
InChIKey: QZESCEDQGABOQF-RUZDIDTESA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human factor 11a using GPR-AFC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 523.96, ALogP 3.47, HBA 8, HBD 2, PSA 112.58, QED 0.52
Compound (SMILES): CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MZEOSVPWMSEFPW-YVBCAIIASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of wild type CCR2 mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: XQMGJAYSULGKLZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 3031 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.5, ALogP 3.55, HBA 4, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): Oc1ccc2[nH]c3c(-c4c[nH]c5ccccc45)nccc3c2c1
InChIKey: AESLFLSZEVKRCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C (unknown origin) assessed as inhibition constant
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 299.33, ALogP 4.57, HBA 2, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)nc3)C2=O)cc1
InChIKey: POGQSYOBRNXNIG-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 547.56, ALogP 4.46, HBA 5, HBD 3, PSA 120.5, QED 0.42
Compound (SMILES): N=C(N)NCCCC(NC(=O)CN1CCCCC2(CCCN2C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCNC(=N)N)C1=O)C(=O)O
InChIKey: VXZBURQRHWMDJA-IGACTBKVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to B2 bradykinin receptor (unknown origin)
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1024.19
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3F)n2)cc1
InChIKey: FVLRCCWXYJYGBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 256.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(/C=C/C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PTBOGKGOTOBVQI-NTCAYCPXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 468.6, ALogP 4.56, HBA 4, HBD 3, PSA 87.46, QED 0.33
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2ccn(C)n2)cc1Cl
InChIKey: KDUUQDKBHLSESC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 354.8, ALogP 3.56, HBA 7, HBD 1, PSA 69.79, QED 0.61
Compound (SMILES): Fc1cc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2cc1Cl
InChIKey: APFHIGYPDALGOX-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 408.87, ALogP 4.86, HBA 5, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccncc5)cnc4s3)cc2)CC1
InChIKey: WZILQEFHQBNHBB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 169.7 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.5, ALogP 2.91, HBA 7, HBD 0, PSA 66.63, QED 0.53
Compound (SMILES): CCCNNC(=O)c1ccc(Br)cc1
InChIKey: OTHBGAGRQLSYFV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 257.13, ALogP 2.09, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
InChIKey: OUWQFNHQQZCXTJ-GOSISDBHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 392.42, ALogP 1.36, HBA 4, HBD 4, PSA 114.53, QED 0.39
Compound (SMILES): COC1c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2CC1(C)C
InChIKey: RDOBMAJQUIWFQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.91, ALogP 5.83, HBA 3, HBD 1, PSA 51.46, QED 0.58
Compound (SMILES): C[C@@H]1OC(=O)NN=C1c1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1
InChIKey: JNTJTCXFIXNXDV-VIFPVBQESA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Affinity On-target Cellular interaction: (Inhibition of [3H]cAMP cleavage, scintillation proximity assay, sf9 cells) EUB0002510a PDE3B
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.29, ALogP 4.34, HBA 3, HBD 1, PSA 50.69, QED 0.82
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)C[C@H]2C)c1
InChIKey: HUAKZZAZJGNQFD-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): Nc1nc2ccccc2c2sc(CCCC(F)(F)F)nc12
InChIKey: QOWMCPSFUNODQZ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.33, ALogP 4.31, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): C=CC(=O)Nc1ccnc2ccccc12
InChIKey: FIHXAIFDJPVFAT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human His6-tagged wild type SHP2 PTP domain using pNPP as substrate by absorbance based analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 198.22, ALogP 2.36, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cccc(Cl)c1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: NSDKJCJJUNVVFK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.91, ALogP 4.34, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2cc(Cl)ccc2COc2ccccc2CNC(=N)NC1=O
InChIKey: PBVYZLRXIFZSNZ-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 599.18, ALogP 4.7, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): CCCCC[C@H](O)/C=C/C1C(O)=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: CYBBNCRTVJBPOH-SHTNYKQASA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07917
Assay: Inhibition of full-length Nurr1 in rat N27-A cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 352.47, ALogP 4.17, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCN(C)Cc1ccc(O)cc1
InChIKey: QKXAMYHLNVXQGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.54, ALogP 5.25, HBA 5, HBD 1, PSA 54.7, QED 0.33
Compound (SMILES): C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: ZCNULYRSWVMPIQ-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.44, ALogP 1.54, HBA 5, HBD 2, PSA 99.25, QED 0.66
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2ccccc2Cl)OC[C@H]1O.[Cl-]
InChIKey: YTSCQHHSMLHVHU-IZZWIDMSSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of maltase in rat small intestinal brush border membrane vesicles using maltose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 407.89, ALogP -0.81, HBA 7, HBD 5, PSA 119.61, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)c([N+](=O)[O-])c1
InChIKey: FWVJADLNFOKENV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 496.34, ALogP 3.01, HBA 7, HBD 1, PSA 132.84, QED 0.51
Compound (SMILES): Cc1ncc(Cn2cc(CCCC(=O)NO)nn2)c(N)n1
InChIKey: SGKXAMPUJQBSJV-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Inhibition of porcine PDHc E1-subunit assessed as inhibition constant preincubated for 30 mins followed by pyruvate addition using 10 uM ThDP as substrate by microplate reader analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 291.31, ALogP -0.16, HBA 8, HBD 3, PSA 131.84, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1c(=O)n(Cc1cccnc1)c1ccccc12
InChIKey: BFKIZTLCAFUHPD-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 348.36, ALogP 2.27, HBA 7, HBD 0, PSA 78.49, QED 0.53
Compound (SMILES): CCc1ncnn1CC(=O)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1C
InChIKey: OEUYNVUMDKOUFP-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.49, ALogP 3.53, HBA 9, HBD 0, PSA 92.93, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)NCCCCCCCCCC)OC(=O)NCCCCCCCCCC)C(=O)NCCOCCOCCOCCP(=O)(O)O
InChIKey: UYBLIGCVWDNMQI-URZIEALYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1039.45
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cn1)c(C1CC1)cn2-c1ccnc(N)n1
InChIKey: DDAOLZQAFAFGCG-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.4, ALogP 2.4, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](Oc5ccccc5)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: RJDFZNGVFGYXBP-QDPGVEIFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 534.63, ALogP 5.77, HBA 6, HBD 1, PSA 71.47, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCC3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: WCMWQLXHZKEHAD-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 566.63, ALogP 4.04, HBA 8, HBD 2, PSA 139.31, QED 0.2
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccccc3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: IQIVYGRDCFSXIM-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.95, ALogP 3.78, HBA 7, HBD 2, PSA 106.26, QED 0.54
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2cc3oc(-c4cccc(Cl)c4)cc3cc12
InChIKey: NPIPNWVXYISVFC-PNQUVVCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 482.85, ALogP 7.32, HBA 5, HBD 1, PSA 67.74, QED 0.22
Compound (SMILES): COc1ccc(NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MODXTBIKOSPADE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.44, ALogP 4.02, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: DGMSIQHNAGHRGU-KAYWLYCHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 686.85, ALogP 3.57, HBA 11, HBD 4, PSA 192.94, QED 0.05
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCCC(C)(C)O)ccn1
InChIKey: FJPQYUIIAITBKJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.45, ALogP 2.86, HBA 6, HBD 3, PSA 113.44, QED 0.64
Compound (SMILES): N#Cc1ccc(Cc2nnc(NC(=O)[C@H](NC(=O)C3(C(F)(F)F)CCCCC3)C3CCCC3)s2)cc1
InChIKey: FFGMCCLKFCHPBK-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 519.59, ALogP 5.13, HBA 6, HBD 2, PSA 107.77, QED 0.53
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OC(C)(C)C)nc2C2(CCC(F)(F)CC2)C1(C)C
InChIKey: XKFMPILHYHITMK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 410.47, ALogP 4.42, HBA 5, HBD 1, PSA 84.42, QED 0.74
Compound (SMILES): O=c1c2ccccc2n(CCCCCCn2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nn2)c2ccccc12
InChIKey: SNQHIOZVZHTROC-MIRJVGOZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant by ellman's method
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 508.58, ALogP 1.96, HBA 10, HBD 3, PSA 131.86, QED 0.21
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1
InChIKey: XZPVJOHSMQBKNV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 440.5, ALogP 5.65, HBA 4, HBD 1, PSA 65.94, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: VFNHDIWHQGVWLL-HPRDVNIFSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)nn(-c2ccccc2)c1-n1cccc1
InChIKey: VWNWBLDNICXZBM-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 3317 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.46, ALogP 2.6, HBA 5, HBD 2, PSA 94.94, QED 0.71
Compound (SMILES): [2H]C1(F)CN2CCC[C@]2(COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cc(O)cc5ccc(F)c(C#C)c45)c(F)c3n2)C1
InChIKey: SCLLZBIBSFTLIN-OOAKBQILSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): N#C/C(=C/C(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1)C1CC1
InChIKey: XUAVCXINBQWRAV-YZIPPPLESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.51, ALogP 2.98, HBA 8, HBD 2, PSA 142.4, QED 0.36
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(F)cc3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: SZPOIQZUDFAZMU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCN3CCN(C)CC3)c2C)c1
InChIKey: JIOFJKXCQWDCIX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 536.68, ALogP 3.77, HBA 9, HBD 1, PSA 93.98, QED 0.44
Compound (SMILES): CCc1sc(-c2csc(Nc3cc(OC)cc(OC)c3)n2)nc1-c1ccccc1
InChIKey: XTWLRMXVIARWFU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 610.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.56, ALogP 6.26, HBA 7, HBD 1, PSA 56.27, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: IAJUDDNMGIAOGZ-XRVGGGAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 926.14, ALogP -4.18, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCN4CCC(CC5Cc6cc(OC)c(OC)cc6C5)CC4)c3C(C1)C2.Cl.Cl
InChIKey: BZZZZMGPPRYDDK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 614.27, ALogP 8.61, HBA 5, HBD 1, PSA 46.62, QED 0.18
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(OC2CCCCC2)CC(C2CCOCC2)O3)cc1
InChIKey: BARZABZYYZTXIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.78, ALogP 7.07, HBA 5, HBD 0, PSA 65.07, QED 0.33
Compound (SMILES): COCCOCc1cc(F)ccc1CNC(=O)c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2C)c(Cl)cc1F
InChIKey: PVTRYMNBUCBYEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 7.35 nM (pChEMBL 8.130000114440918)
Descriptors: MW 570.94, ALogP 6.29, HBA 4, HBD 2, PSA 76.66, QED 0.22
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCCO)cc1O
InChIKey: DCZOFUZQBABTJT-QGOAFFKASA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.55, ALogP 2.94, HBA 5, HBD 2, PSA 67.25, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1C(N(C)C(=O)c1ncccc1C(F)F)CCC2
InChIKey: ZGVMLURVURNUQI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to his-tagged c-MET D1228V mutant (1050 to 1346 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 460.53, ALogP 6.33, HBA 3, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccc(Br)o5)CC4)c3)n2)cn1
InChIKey: NHNZJVAEHOCOHY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 509.4, ALogP 5.75, HBA 7, HBD 0, PSA 77.42, QED 0.31
Compound (SMILES): COc1cccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)c1
InChIKey: ZRVJXOLNOGRHKM-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 314.8 nM (pChEMBL 6.5)
Descriptors: MW 450.59, ALogP 5.52, HBA 8, HBD 1, PSA 59.51, QED 0.42
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C#N)c2)c2cc(C)[nH]c2c1=O
InChIKey: BQAKOVGAYWUDIT-ONEGZZNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated small-molecule ligand from recombinant His-tagged BRD4 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.48, ALogP 3.23, HBA 5, HBD 1, PSA 91.12, QED 0.66
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: AGULKNIKZOLEFC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 568.73, ALogP 4.76, HBA 10, HBD 2, PSA 104.34, QED 0.31
Compound (SMILES): O=C(CCCCCCNCc1ccc(F)cc1)NO
InChIKey: SJHLXQGXRUFBKJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.33, ALogP 2.37, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): CCN(CC)c1nc2cc(F)c(Cl)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: CVFVCWWTTQCZRK-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 396.86, ALogP 4.72, HBA 5, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): Cc1ccc(N/N=C2\C(=N)N(c3ccc(S(N)(=O)=O)cc3)N=C2N)cc1
InChIKey: LHJHSVYCWBHMQI-IKHKOTCUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) after 5 mins by colorimetric method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 371.43, ALogP 1.18, HBA 7, HBD 4, PSA 150.02, QED 0.6
Compound (SMILES): CSc1cc(-c2cnc(N)c(OC(F)F)n2)nc(N2C[C@@H]3C[C@H]2CO3)n1
InChIKey: XYWGNKCGTAROOP-YUMQZZPRSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 382.4, ALogP 1.82, HBA 9, HBD 1, PSA 99.28, QED 0.61
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2B(O)OC3)n1
InChIKey: BKJCLHFYGLDIJR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 508.82
Compound (SMILES): C[C@@H]1CCN(C(=O)Cn2cnnn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIKey: MYAASZBFDPOUNO-MFKMUULPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 381.4, ALogP 0.3, HBA 8, HBD 2, PSA 130.38, QED 0.52
Compound (SMILES): O=C(O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2cccc3cccnc23)cn1
InChIKey: CSXPKHMTZGKCRO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.46, ALogP 3.53, HBA 5, HBD 2, PSA 109.25, QED 0.48
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@@H](CO)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: MDZCVSJGYQSCCO-QHCPKHFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.54, ALogP 5.07, HBA 5, HBD 4, PSA 102.93, QED 0.26
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: CMXUWUGBGXEFFR-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.4, ALogP 2.55, HBA 8, HBD 1, PSA 89.63, QED 0.71
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccccc3C(F)(F)F)C2=O)ccc1O
InChIKey: YZYCBGVBHDTCDM-NCZFFCEISA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha (unknown origin) by ELISA assay
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.36, ALogP 5.25, HBA 3, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(CCc5ccncc5)CC4)ncnc13)CCCCC2
InChIKey: UNGRUSULKAQDEF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 401.52, ALogP 2.79, HBA 7, HBD 0, PSA 73.87, QED 0.67
Compound (SMILES): O=C(Nc1cnccc1C1CCC1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: RJSPUDYHVAJALL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.4, ALogP 3.34, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C(C)(C)c3ccccc3)CC2CN(C)C)c1
InChIKey: JBVQYICGTBGXBU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 687.7 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.56, ALogP 3.27, HBA 4, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): C[C@H]1CCN1c1cc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cn1
InChIKey: UEKLMEOMMDQNEQ-WBAXXEDZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: WFZUDDFKDDQSCZ-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.54, ALogP 3.45, HBA 10, HBD 1, PSA 113.16, QED 0.42
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1CCN1CCOCC1
InChIKey: FZPJWTKNHTWUFP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.45, ALogP 0.61, HBA 9, HBD 2, PSA 117.09, QED 0.63
Compound (SMILES): C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: XNFHOADGJQRTPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST tagged recombinant human VEGFR2 (aa805 to 1356 residues) expressed in baculovirus expression system using Poly- (Glu4:Tyr)-biotin as substrate incubated for 80 mins in presence of ATP by kinase glo method
Measurement: IC50 = 3377 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.48, ALogP 2.17, HBA 8, HBD 1, PSA 108.39, QED 0.5
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: LQBVXWVKJXJFSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.98, ALogP 6.07, HBA 4, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cccc4cc(Oc5ccnc(N)n5)ccc34)cc2C(F)(F)F)CC1
InChIKey: WVGFEAZBORBGFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant GST-fused VEGFR2 kinase domain transphosphorylation expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as substrate measured after 10 mins in presence of gamma-[33P]-ATP by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.53, ALogP 5.03, HBA 7, HBD 2, PSA 96.61, QED 0.38
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2B(O)OC3)n1
InChIKey: KSQSHZHRYLLNCV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 563.9
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(NC(=O)CC(=O)O)cc1Cl
InChIKey: CLTUTZGDSOQRBK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 422.27, ALogP 4.09, HBA 5, HBD 2, PSA 93.33, QED 0.61
Compound (SMILES): N#Cc1ncccc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: CZPAIZKCGQCIOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 307.31, ALogP 1.95, HBA 5, HBD 2, PSA 107.77, QED 0.9
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(C2C=C3N=C(c4ccc(F)cc4)C=CN3N2)cs1
InChIKey: GVNUZZFMGGXPMN-OZBJMMHXSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.47, ALogP 4.68, HBA 5, HBD 2, PSA 56.73, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCN(C)Cc1ccc(OC)c(OC)c1
InChIKey: VNMUKEWBYJPDPC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 522.73, ALogP 7.51, HBA 6, HBD 0, PSA 52.93, QED 0.12
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: DFGGAQAOLRNLLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 399.47, ALogP 3.15, HBA 6, HBD 3, PSA 108.48, QED 0.59
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncnc4NCC(F)(F)F)ccnc32)cc1
InChIKey: UKLIVANDMDXUBH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 388.33, ALogP 3.99, HBA 6, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CC(=O)Nc1nc(C(=O)NNC(=O)CCN2CCOCC2)cs1
InChIKey: KNLYGYPBXBRBRL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) incubated for 2 to 5 mins by absorbance based analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.39, ALogP -0.42, HBA 7, HBD 3, PSA 112.66, QED 0.63
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-NOCHOARKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): COCC(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: DAAFRPNNICESHO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 433.49, ALogP 2.3, HBA 8, HBD 2, PSA 136.35, QED 0.46
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)cc3OC)C2)cc1
InChIKey: CTMZPZBBZXHJDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 467.55, ALogP 3.72, HBA 7, HBD 1, PSA 103.45, QED 0.57
Compound (SMILES): CC1(C)CN(C(N)=O)c2cccc(F)c2N1Cc1ccccc1
InChIKey: VESNAPVNJJJWHH-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.38, ALogP 3.51, HBA 2, HBD 1, PSA 49.57, QED 0.92