lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3)CCC4)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: RHAOZWQPTQQXGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 202.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 578.52, ALogP 5.1, HBA 8, HBD 3, PSA 94.65, QED 0.32
Compound (SMILES): COc1cc(N(C)CCO)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIKey: LIEJGXFJBCVLIW-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.55, ALogP 2.86, HBA 5, HBD 1, PSA 56.25, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(/C=C/[N+](=O)[O-])o1
InChIKey: BFRHKXCHHSREIY-CMDGGOBGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human B-Raf V600E mutant (433 to 726 residues) expressed in Escherichia coli BL21 cells by ELISA based assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 273.24, ALogP 2.98, HBA 5, HBD 0, PSA 82.58, QED 0.49
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)C)nn(-c2ccc(Cl)c(Cl)c2)c1-n1cccc1Cl
InChIKey: RWUYQZOQLVLQSK-INIZCTEOSA-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 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 468.77, ALogP 4.17, HBA 5, HBD 2, PSA 94.94, QED 0.57
Compound (SMILES): C=C(O)C1(CN2C[C@H](CN3CCC(c4cc(Cc5ccccc5)nn4CC)CC3)[C@@H](c3cnn(C)c3)C2)CCCC1
InChIKey: ZKEBKNACNZGXTO-XDFJSJKPSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 556.8, ALogP 5.75, HBA 7, HBD 1, PSA 62.35, QED 0.32
Compound (SMILES): COc1ccc(/C=C/C(=N/Oc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)c2ccc(OC)cc2)cc1
InChIKey: XRWOGUBTQNJHSD-NAYFDBJDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 507.56, ALogP 7.24, HBA 5, HBD 0, PSA 57.12, QED 0.1
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(cnn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: UKFXFNQXCIZAEM-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): COCCNC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: YDQZZBSDBCALHM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 589.5, ALogP 4.83, HBA 10, HBD 2, PSA 140.53, QED 0.2
Compound (SMILES): Cc1nc2cc(-c3ccccc3Cl)nn2c(-c2ccc(Cl)cc2Cl)c1CO
InChIKey: FJIFGGOCWWSNRP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP-9 (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.71, ALogP 5.82, HBA 4, HBD 1, PSA 50.42, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2CCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1
InChIKey: YNQYDVYRQMOADR-YULOIDQLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by ellman's method
Measurement: IC50 = 35060 nM (pChEMBL 4.460000038146973)
Descriptors: MW 538.6, ALogP 1.97, HBA 11, HBD 3, PSA 141.09, QED 0.18
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)c(Cl)cc3c2)CC1
InChIKey: MTXONXMUEPKXGA-WKILWMFISA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.91, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.82
Compound (SMILES): Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOCC3)ncc2Cl)c1=O
InChIKey: LYPIBXVPZCTMSW-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 572.41, ALogP 2.38, HBA 10, HBD 3, PSA 157.6, QED 0.32
Compound (SMILES): Nc1ncc(-c2cc([C@H]3CCCO3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: AKKHHVJIISFQCL-PKFCDNJMSA-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 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.39, ALogP 1.95, HBA 9, HBD 1, PSA 108.51, QED 0.8
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(C(=O)NCCN4CCCC4)cc3)nc12
InChIKey: DYBCRHVIVBADKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.01, ALogP 4.93, HBA 7, HBD 3, PSA 103.27, QED 0.33
Compound (SMILES): CCCCCCCCCCCC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC(=O)NCCCCCCCCCCC
InChIKey: DXFGUOCZYXWDEO-VSJLXWSYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 770.07, ALogP 7.33, HBA 9, HBD 5, PSA 178.67, QED 0.03
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccc(Br)c3)CC2CN(C)C)c1
InChIKey: UPRVJLWWVFBOEL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.4, ALogP 3.3, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): CN1CCN(c2ncc3[nH]nc(-c4cnn(C)c4)c3n2)C(C)(C)C1=O
InChIKey: ADTXSLPBJFPSIK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.39, ALogP 0.81, HBA 7, HBD 1, PSA 95.83, QED 0.74
Compound (SMILES): CCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CC5CC5C4)C[C@@H]3c3cccc(F)c3)CC2)c1C
InChIKey: NFUPKQPJUZVBAR-NBYLYTAOSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 536.74, ALogP 5.31, HBA 5, HBD 1, PSA 61.6, QED 0.47
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCN.O=S(=O)([O-])C(F)(F)F
InChIKey: ZZONHVVLVQYDII-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 532.69, ALogP 2.9, HBA 7, HBD 2, PSA 102.18, QED 0.27
Compound (SMILES): CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIKey: JISGWKBRIFXTKG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using [3H]-cAMP as substrate incubated for 30 mins by radiometric based liquid scintillation analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 381.41, ALogP 3.97, HBA 7, HBD 0, PSA 74.43, QED 0.47
Compound (SMILES): Cc1n[nH]c2cc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)ccc12
InChIKey: NCHAUVAOYPJJBW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.49, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.44
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(C)=O
InChIKey: JOPCREHDUHDFAU-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.91, ALogP 3.76, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC(C)n1cc(-c2n[nH]c3cnc(C4C5CCC4C(=O)N(C)C5)nc23)cn1
InChIKey: FAUIQKWTJOKQNN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 1, PSA 92.59, QED 0.77
Compound (SMILES): Cc1nc(Nc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)cc(N2CCOCC2)n1
InChIKey: FOKJZPXZXWUIQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) incubated for 1 hr by lanthascreen kinase assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 506.92, ALogP 5.68, HBA 6, HBD 3, PSA 91.41, QED 0.41
Compound (SMILES): N#C[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ABFOYIVXWUOOFF-QRKPXVIISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.35, ALogP 2.12, HBA 3, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(C3CCCCC3)C(=S)N2C)c(O)c1
InChIKey: JSMJURUWKJMZCJ-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 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 387.55, ALogP 3.97, HBA 4, HBD 1, PSA 47.02, QED 0.61
Compound (SMILES): O=C1NCCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1C(=O)NC1CCCCC1
InChIKey: JUBQDBNTYKHXPJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 524.49, ALogP 2.67, HBA 5, HBD 2, PSA 84.99, QED 0.54
Compound (SMILES): N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3ccccc3)ccc2F)c1
InChIKey: HUIANTFJQLRTEM-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader.
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 550.56, ALogP 5.66, HBA 5, HBD 4, PSA 108.82, QED 0.12
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12.[NaH]
InChIKey: DXMXZCHPIBYHHS-BKNXFVSTSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): O=C(CCc1ccc(C(F)(F)P(=O)(O)O)cc1)Nc1cc(NC(=O)CCc2ccc(C(F)(F)P(=O)(O)O)cc2)cc(C(=O)NCCc2ccc(C(=O)O)cc2)c1
InChIKey: RPLPXPXGNIAGDJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64604
Assay: Inhibition of rat recombinant LAR expressed in Escherichia coli assessed as inhibition constant using pNPP as substrate incubated for 5 mins by liquid scintillation counter analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 823.63, ALogP 5.95, HBA 6, HBD 8, PSA 239.66, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(N[C@H](CO)Cc5ccccc5)c4)cc23)cc1
InChIKey: AJNPBOWCTJZTHG-SANMLTNESA-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 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.6, ALogP 5.02, HBA 6, HBD 5, PSA 132.03, QED 0.16
Compound (SMILES): O=C(Cc1cnc(N2CCC(CN3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)CC2)nc1)NO
InChIKey: DRGMFZDBUGVXOG-OOWIMERYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 623.67, ALogP 2.34, HBA 9, HBD 3, PSA 153.22, QED 0.22
Compound (SMILES): CCCCNc1nc(N)nnc1OC(C)C
InChIKey: JCUYXKMVIIUJGB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 225.3, ALogP 1.45, HBA 6, HBD 2, PSA 85.95, QED 0.71
Compound (SMILES): CC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1
InChIKey: BPRGXQTYABGOBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 286.31, ALogP 2.66, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)C3CC3)cc2)c1
InChIKey: DUFQFRYUZLXBJG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 428.5, ALogP 3.35, HBA 6, HBD 1, PSA 85.05, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: JYXQKMTVNRMKPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) of small molecule inhibitors by using a fluorescence-based microfluidic mobility shift assay. CDK2/Cyclin E1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide FL-Peptide-18 (5-FAM-QSPKKG-CONH2) (SEQ ID NO:1). (CPC Scientific, Sunnyvale, Calif.). 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. Wild-type full length CDK2/wild-type full length Cyclin E1 enzyme complex was produced in-house (baculoviral expression, LJIC-2080/LJIC-2103) and phosphorylated by CDK7/Cyclin H1/Mat1 enzyme complex with CDK2:CDK7 ratio of 50:1 (concentration mg/mL) in the presence of 10 mM MgCl2 and 5 mM ATP at room temperature for one hour. Typical reaction solutions (50 μL final reaction volume) contained 2% DMSO (± inhibitor), 4 mM MgCl2, 1 mM DTT, 150 μM ATP (ATP Km=67.4 μM), 0.005% Tween-20, 3 μM FL-Peptide-18, and 0.36 nM (catalytically competent active site) phosphorylated wild-type full length CDK2/Cyclin E1 enzyme complex in 25 mM HEPES buffer at pH 7.15. The assay was initiated with the addition of ATP, following a fifteen minutes pre-incubation of enzyme and inhibitor at room temperature in the reaction mixture. The reaction was stopped after 45 minutes at room temperature by the addition of 50 μL of 80 mM EDTA, pH 7.5. The Ki value was determined from the fit of the data to the Morrison tight-binding competitive inhibition equation with the enzyme concentration as a variable.
Measurement: Ki = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.52, ALogP 1.23, HBA 8, HBD 2, PSA 117.42, QED 0.75
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCNC(C)(C)C5)cc4)n[nH]c3n2)c1Cl
InChIKey: QNXOYMFBIACDSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of N-terminal 6his tagged recombinant human FGFR2 (456 to 770 residues) expressed in baculovirus infected Sf21 cells by ELISA analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 555.47, ALogP 5.39, HBA 7, HBD 3, PSA 104.4, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3cccc(O)c3)n2Cc2ccccc2)n(C)c1=O
InChIKey: SUZOIYZBCDGSHZ-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in C57BL/6J mouse erythrocyte incubated for 6 min by erythrocyte osmotic lysis based high-throughput screening assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.51, ALogP 1.92, HBA 9, HBD 2, PSA 111.15, QED 0.43
Compound (SMILES): CCCCOc1ccc(-c2nonc2NC(=O)COc2ccccc2C)cc1
InChIKey: ATOHEPXVJYTIFR-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 381.43, ALogP 4.24, HBA 6, HBD 1, PSA 86.48, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ccccc2-c2ncnc3[nH]cnc23)c1F)c1ccoc1
InChIKey: BSCUTTTWXKRIFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 468.45, ALogP 4.44, HBA 7, HBD 3, PSA 125.8, QED 0.34
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCN3CCOCC3)c2C)c1
InChIKey: UWLUETXVZQPQJV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 523.63, ALogP 3.85, HBA 9, HBD 1, PSA 99.97, QED 0.45
Compound (SMILES): CN1CCC2(CC1)c1ccccc1N(Cc1ccc(C(=O)NO)cc1)C2c1ccccc1F
InChIKey: SMZDJOSANOVCSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 445.54, ALogP 4.67, HBA 4, HBD 2, PSA 55.81, QED 0.45
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MKYQMMDVLDQGTD-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471, ALogP 5.97, HBA 6, HBD 1, PSA 78.27, QED 0.41
Compound (SMILES): Cc1cn(-c2cccc(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: CXSICEXKLUHLDZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1
InChIKey: WEQSOZXIXPNDJW-MRDQGFSESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of poly His-tagged BRD4 BD2 (unknown origin) (348 to 455 residues) by BROMOscan assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 471.56, ALogP 5.4, HBA 5, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(CCOc2ccc([N+](=O)[O-])cc2)NC)cc1
InChIKey: FCBGXWQSWZDDJH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 387.44, ALogP 3.77, HBA 6, HBD 1, PSA 93.94, QED 0.52
Compound (SMILES): C=C[C@@H]1Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@@H]1c1ccccc1
InChIKey: APKOMUKVJQRPHO-NSOVKSMOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 514.59, ALogP 6.57, HBA 5, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): O[C@@H](CN1CCOCC1)Cn1ccc(-c2ccc(OC(F)F)c(OC3CCCC3)c2)n1
InChIKey: FRVKKFLTBQINJK-KRWDZBQOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human C-terminal 6His-tagged PDE4D3 using cAMP as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.49, ALogP 3.17, HBA 7, HBD 1, PSA 68.98, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c(F)c1F
InChIKey: FYTQBNSBWFIQMB-UHFFFAOYSA-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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.4, ALogP 3.11, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4cccc(F)c4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: KOMIJXUSHSWIRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 472.57, ALogP 4.61, HBA 8, HBD 2, PSA 74.14, QED 0.41
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(=O)N(C)C)c2C#N)cc1
InChIKey: WKKDZOOQOYFTAV-XMMPIXPASA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 479.58, ALogP 5.51, HBA 6, HBD 1, PSA 91.14, QED 0.36
Compound (SMILES): Cc1ncc(-c2nc3c(NC4(C)CC4)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
InChIKey: NNBYANZTLQEDDY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 500.59, ALogP 4.1, HBA 10, HBD 2, PSA 109.57, QED 0.4
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c4c3OCO4)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: UMJJCRBHNLSKPZ-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 627.03, ALogP 1.9, HBA 12, HBD 3, PSA 170.07, QED 0.27
Compound (SMILES): O=c1c(/C=N/Nc2ccc(C(F)(F)F)cc2)coc2c1ccc1oc(-c3ccc(Cl)cc3)cc12
InChIKey: LCMWUFLTMJGHMS-PNQUVVCRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of LOX15 (unknown origin)
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 482.85, ALogP 7.32, HBA 5, HBD 1, PSA 67.74, QED 0.22
Compound (SMILES): OC1(c2ccccc2)C=C(c2ccccc2)CO1
InChIKey: SBLNQDAYHCHDTN-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 238.29, ALogP 2.95, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
InChIKey: CBNZTDULZKZFFM-KQRRRSJSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 3.35, HBA 3, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): COc1ccc(CC2NCCc3c2[nH]c2c(C)c(C)ccc32)c(Br)c1OC
InChIKey: VJNCSLQCBKBXPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-ketanserin from rat 5-HT2C expressed in mouse NIH/3T3 cells assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.36, ALogP 4.99, HBA 3, HBD 2, PSA 46.28, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)Cc2nc(N3CCC(C(=O)NS(=O)(=O)Cc4ccccc4)CC3)c(C#N)cc2C1
InChIKey: NLJJBXZIVNGFNU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 522.63, ALogP 2.79, HBA 8, HBD 1, PSA 129.46, QED 0.55
Compound (SMILES): O=C(Nc1cnccc1-c1ccccc1)c1ccnc(NC(=O)[C@@H]2CC[C@@H](O)C2)c1
InChIKey: AMOBEFCWUAKOSI-SJLPKXTDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.45, ALogP 3.5, HBA 5, HBD 3, PSA 104.21, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: UQJTZVKNDAEHNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 795.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 513.62, ALogP 5.68, HBA 6, HBD 2, PSA 79.38, QED 0.25
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cs2)c1
InChIKey: SAGJHDVBNHBATA-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 = 1924 nM (pChEMBL 5.71999979019165)
Descriptors: MW 480.45, ALogP 8.65, HBA 5, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): CC(O)(CCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: KWTUYGCTUXGJPC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.48, ALogP 4.39, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): COc1ccc(CNc2c(CO)cnc3c(N4CC(F)C4)cc(C#N)cc23)cc1Cl
InChIKey: UDIAENDKZVMSEJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 5.92 nM (pChEMBL 8.229999542236328)
Descriptors: MW 426.88, ALogP 4.03, HBA 6, HBD 2, PSA 81.41, QED 0.62
Compound (SMILES): COc1ccc2oc(-n3ccc4ccccc43)cc(=O)c2c1
InChIKey: ZUPKTVKFGINCIK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate preincubated for 10 mins followed by enzyme addition and measured after 20 mins by fluorescent microplate reader analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 291.31, ALogP 3.75, HBA 4, HBD 0, PSA 44.37, QED 0.56
Compound (SMILES): O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIKey: JNDQJHYCXHQOOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.58, ALogP 7.57, HBA 5, HBD 0, PSA 33.2, QED 0.26
Compound (SMILES): O=C(NC1CCCCC1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: LFGYCFHPNSZFJR-CIAFOILYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by enzyme immune assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.41, ALogP 3.62, HBA 5, HBD 4, PSA 102.15, QED 0.5
Compound (SMILES): COc1ccc([Te]CC(C)N)cc1
InChIKey: GVZRIDYADGWAAZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 292.84
Compound (SMILES): CCCCc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12
InChIKey: ZWMBILSXWJDTFK-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at FFA3 (unknown origin) expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 252.29, ALogP 1.88, HBA 4, HBD 2, PSA 78.86, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)N1N=C(c2ccc(F)cc2)CC1c1ccccc1
InChIKey: IBRAYHGZVRBRCQ-WGOQTCKBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse Ecto-5'-nucleotidase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.45, ALogP 4.14, HBA 4, HBD 1, PSA 69.95, QED 0.41
Compound (SMILES): O=C(CCl)Nc1cccc(-c2ncnc3[nH]ccc23)c1
InChIKey: ZHCRJPWRXDWSOW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 mins by LC-MS/MS analysis
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 286.72, ALogP 2.8, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): Cc1ncncc1-c1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(OC3(C)CC3)c2n1
InChIKey: YMFBXOXOTOWTDW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.57, ALogP 3.93, HBA 10, HBD 1, PSA 106.77, QED 0.45
Compound (SMILES): CC(N)C[Se]c1ccc(F)cc1
InChIKey: SZHUPJVVCOSHEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 232.16
Compound (SMILES): CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(Cl)ccc5O)cc(C)c4n3)cc2)CC1
InChIKey: KVRHNPBNMURREE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 609.2, ALogP 5.68, HBA 9, HBD 2, PSA 111.55, QED 0.23
Compound (SMILES): CN1CCN(CCCOC(=O)c2ccc3ccccc3c2)CC1
InChIKey: XGWTYMRRVDFIEO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 312.41, ALogP 2.63, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CC1(C)CN(C(N)=O)c2ccccc2N1Cc1ccc(COc2ccccc2)cc1
InChIKey: DAAPZPYCMPIUPQ-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.51, ALogP 4.95, HBA 3, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1NC1CCN(C)CC1
InChIKey: IKCFODIWVHZXJF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 456.55, ALogP 3.32, HBA 9, HBD 3, PSA 113.99, QED 0.39
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
InChIKey: JGOZUFGBTSAWEI-NSCUHMNNSA-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.44, ALogP 3.05, HBA 4, HBD 1, PSA 67.33, QED 0.71
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(C2CCN(Cc3cn(-c4ccccc4)nn3)CC2)c1
InChIKey: TWSICVXWKBSOIG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 439.59, ALogP 3.8, HBA 6, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)NC1CCN(CC2=CCCCCC2)CC1
InChIKey: YGRIYGSTLNXPRC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 assessed as reduction in CXCL11 induced calcium flux by [35S]GTPgammaS binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 377.53, ALogP 5.32, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CN1CCN(c2ncc3[nH]nc(-c4cnn(C)c4)c3n2)CC1=O
InChIKey: HEJWDMSZDBYDME-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.34, ALogP 0.03, HBA 7, HBD 1, PSA 95.83, QED 0.72
Compound (SMILES): COC(=O)C(C)c1ccc(-c2ccc(C(=O)/C=C/c3ccc(CN4CCCC4)c(O)c3)cc2)c(F)c1
InChIKey: CMSJEJFCHMXOFC-MKMNVTDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 487.57, ALogP 5.97, HBA 5, HBD 1, PSA 66.84, QED 0.24
Compound (SMILES): N#C/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O
InChIKey: PGZKKYMEBFZCMM-LREOWRDNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) incubated for 45 mins by LC-MS/MS analysis
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 308.18, ALogP 3.12, HBA 2, HBD 1, PSA 66.88, QED 0.52
Compound (SMILES): CCN(Cc1ccn(CC2CC2)c(=O)c1)c1ccc(F)cc1
InChIKey: BOPRDLJPBMXGMH-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]-HBT1 from His-tagged GluA2-AMPA receptor LBD (unknown origin) in presence of glutamate by scintillation proximity assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 300.38, ALogP 3.42, HBA 3, HBD 0, PSA 25.24, QED 0.82
Compound (SMILES): C=CCNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(F)cc1
InChIKey: UOGOSUXYIIVCGL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B by spectrofluorimetric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.47, ALogP 4.35, HBA 2, HBD 1, PSA 27.63, QED 0.65
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)Nc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1
InChIKey: FOBQDUDIHLWHMU-XMMPIXPASA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.54, ALogP 4.39, HBA 5, HBD 4, PSA 125.79, QED 0.28
Compound (SMILES): CCCOc1c(CCC)cc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: UCPMUXOPKQHTIZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.58, ALogP 6.23, HBA 5, HBD 3, PSA 104.82, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCC1CCN(Cc3ccccc3F)CC1)O2
InChIKey: KQDHFACJRWAFSW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 468.61, ALogP 4.96, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): O=C(NCCc1ccc([N+](=O)[O-])cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: XYNHFPJGPIGMCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant MAO-A (unknown origin) by Spectrometric analysis
Measurement: IC50 = 63900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 425.47, ALogP 3.37, HBA 5, HBD 2, PSA 118.41, QED 0.42
Compound (SMILES): CN1CCCC[C@H](N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C(=O)[C@H]2CC[C@H](C)CC2)C1=O
InChIKey: KPNFBUNNEPDDOK-BJLQDIEVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.65, ALogP 5.01, HBA 4, HBD 1, PSA 77.92, QED 0.62
Compound (SMILES): CC1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N3CCCC3)CC[C@@H]12
InChIKey: BLISAYWDMSAMTN-OKSFETJPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCc3ccccc3)nc2C2(CCCCC2)C1(C)C
InChIKey: VZHDZZCDHHJVAP-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 408.5, ALogP 4.57, HBA 5, HBD 1, PSA 84.42, QED 0.8
Compound (SMILES): COc1cc2ncnc(NCCOc3ccccc3F)c2cc1OC
InChIKey: SQUSZMTZUQQFKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using flurogenic substrate in presence of ATP
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 343.36, ALogP 3.28, HBA 6, HBD 1, PSA 65.5, QED 0.66
Compound (SMILES): COC(=O)[C@H](C)N1Cc2c(O)c(O)c(O)c(C)c2C1=O
InChIKey: LEKZUYHQMFKATF-LURJTMIESA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Binding affinity to human PHGDH expressed in Escherichia coli BL21 incubated for 30 mins by MST assay
Measurement: Kd = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 281.26, ALogP 0.63, HBA 6, HBD 3, PSA 107.3, QED 0.54
Compound (SMILES): NC[C@]1(c2ccccn2)[C@@H]2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)C[C@@H]21
InChIKey: ZNGLHHGXOQHVRP-USGALAMMSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.38, ALogP 4.07, HBA 6, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: KJUWGHYRRPQMKH-MOTFGSSMSA-N
Target: Albumin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02770
Assay: Binding affinity to rat albumin by fluorescence polarization assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1729.9
Compound (SMILES): Cc1c(-c2cc(C#N)c(N)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: QRZBWFJAYJYUJM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: Ki = 765.87 nM (pChEMBL 6.119999885559082)
Descriptors: MW 294.31, ALogP 2.2, HBA 6, HBD 1, PSA 89.88, QED 0.78
Compound (SMILES): CN1CCN(CCCOC(=O)c2cc3ccccc3o2)CC1
InChIKey: GGNUYNZGWZFYLI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO cells assessed as inhibition constant by scintillation counting method
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 302.37, ALogP 2.23, HBA 5, HBD 0, PSA 45.92, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)C(C)c3ccc(CC(C)C)cc3)cc2)cc1.[Na+]
InChIKey: MASBNQIOSNMFAQ-UHFFFAOYSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.65, ALogP 6.67, HBA 5, HBD 1, PSA 81.06, QED 0.26
Compound (SMILES): COc1cccc(NC(=O)c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)c1
InChIKey: DRHOOSHFHLLGDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2, HBA 8, HBD 2, PSA 107.53, QED 0.6
Compound (SMILES): COc1cccc(Nc2nc(-c3nccs3)cs2)c1
InChIKey: JKWZQCUWPCQGJF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 289.39, ALogP 4.02, HBA 6, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5c(c4)OCC5(C)C)nn32)CC1
InChIKey: IHJOVKPLSQINCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 479.58, ALogP 3.11, HBA 7, HBD 2, PSA 111.71, QED 0.64
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CCCC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
InChIKey: NIYGCIKPYJZPQZ-YPKPFQOOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 28690 nM (pChEMBL 4.539999961853027)
Descriptors: MW 777.85, ALogP 9.22, HBA 12, HBD 1, PSA 129.24, QED 0.03
Compound (SMILES): C[C@@](N)(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQQHXJCIFGMUPY-SFHVURJKSA-N
Target: Ceramide synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G23
Assay: Inhibition of human CerS2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 354.28, ALogP 4.21, HBA 3, HBD 2, PSA 55.48, QED 0.78