lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(=O)Oc2ccc(F)cc2)c(-c2cn(C)c3ccccc23)n1
InChIKey: SDHREFOYUVJXGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 566.64, ALogP 5.5, HBA 9, HBD 1, PSA 84.75, QED 0.2
Compound (SMILES): COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)C[C@@H]4C)ncc3Cl)c3ncn(C)c(=O)c23)c1F
InChIKey: DACSXUUNKIDBNZ-AWEZNQCLSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 613.05, ALogP 2.18, HBA 11, HBD 3, PSA 160.84, QED 0.28
Compound (SMILES): Cc1ccccc1[Se]CC(C)N
InChIKey: HJCPDWWNSOGADD-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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 228.2
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3NC(C)=O)c2C)c1
InChIKey: XPJKGNXBYQYNHY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 4.1, HBA 7, HBD 2, PSA 107.37, QED 0.58
Compound (SMILES): CC(C#N)(c1ccc2cnn(-c3cc(N4CC5(C(C)(C)O)CC4C5)ncn3)c2c1)C1CC1
InChIKey: ZASHTRAILQEHRA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 3.75, HBA 7, HBD 1, PSA 90.86, QED 0.67
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: SUBYPZBREZXPCW-GJZGRUSLSA-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 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 455.47, ALogP 2.58, HBA 7, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1C.O=C(O)C(F)(F)F
InChIKey: XDJCAHXOXQXRQL-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.3, ALogP 0.39, HBA 3, HBD 5, PSA 106.11, QED 0.4
Compound (SMILES): CCc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: NIQAXHRTVPHVOC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 471.62, ALogP 4.61, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3ccc(Cl)cc3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: DIPGWWHTULJLDQ-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3nc(C4CC4)ccc3c2)CC1
InChIKey: VEKOTFOGNGVLSE-QAQDUYKDSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.47, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c2cc(C)[nH]c2c1=O
InChIKey: IHZXYEFDJOXHGJ-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 425.92, ALogP 4.01, HBA 4, HBD 1, PSA 67.33, QED 0.64
Compound (SMILES): COCc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: MQGZYBVSSPPBRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 440.57, ALogP 3.91, HBA 7, HBD 0, PSA 71.7, QED 0.61
Compound (SMILES): C[C@H]1CCN1c1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cnc2n1
InChIKey: ROWLOFVLOJIUBH-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.51, ALogP 3.29, HBA 5, HBD 2, PSA 78.35, QED 0.85
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(-c5ccccc5F)nc34)cc2)CC1
InChIKey: VKYBSZGWNDVHIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 2744 nM (pChEMBL 5.559999942779541)
Descriptors: MW 387.46, ALogP 4.18, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cc(Cl)ccc3Cl)n2)cc(N2CCCC2=O)c1
InChIKey: AIIZGUNRDJPXHF-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)C)cc2C2(CCCCC2)C1(C)C
InChIKey: UPYHHVKVCIAXTB-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.5, ALogP 4.63, HBA 4, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): N[C@@H](COc1cncc(-c2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)c1)Cc1ccccc1
InChIKey: FJEXBYVIDPXIBM-HSZRJFAPSA-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 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.54, ALogP 4.83, HBA 5, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-n2cc(CNc3ccc(N4CCC(O)CC4)c(C(=O)N4CCCC4)c3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: PEDODHFPRFORDN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin)
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 601.66, ALogP 4.61, HBA 8, HBD 3, PSA 115.62, QED 0.27
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CCO)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YWQFJBMWXOICTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 435.55, ALogP 1.28, HBA 8, HBD 2, PSA 117.42, QED 0.7
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C(F)F)C2)C1
InChIKey: UUVKJQYIVXZDDP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 508.96, ALogP 5.74, HBA 5, HBD 1, PSA 79.7, QED 0.35
Compound (SMILES): CC[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: CMWGIZCPQLOERU-ZNOUKXQUSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): Cc1ncn2c1c(=O)n(Cc1ccccn1)c1ccccc12
InChIKey: FVYRQIQXAYUADB-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCOC(=O)[n+]1ccc2c([nH]c3cc(OC)ccc32)c1C
InChIKey: TZAAYQWHBGCWJN-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 285.32, ALogP 2.93, HBA 3, HBD 1, PSA 55.2, QED 0.74
Compound (SMILES): CC1=C(C2=C(C)C(=O)C3C(C(C)C)=C(O)C(O)=CC3C2=O)C(=O)c2cc(O)c(O)c(C(C)C)c2C1=O
InChIKey: LPXRVGQCOVEUKF-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.52, ALogP 4.54, HBA 8, HBD 4, PSA 149.2, QED 0.45
Compound (SMILES): COc1cccc(F)c1-c1cc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIKey: QPDHLAMWZWYQDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 417.49, ALogP 4.19, HBA 5, HBD 1, PSA 57.28, QED 0.54
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1ccccc1OC
InChIKey: QXJSCXMHKKWNJW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 303.37, ALogP 2.25, HBA 7, HBD 2, PSA 95.18, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)ccc21
InChIKey: PTRZWJJIAQESFA-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 522.6, ALogP 4.46, HBA 6, HBD 0, PSA 104.97, QED 0.37
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccc(Br)cc3)s2)N1
InChIKey: KNZIGRJAQRCCSM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 355.24, ALogP 2.82, HBA 6, HBD 1, PSA 67.24, QED 0.9
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCCN(C(=O)c5ccccc5)C4)c3)n2)cn1
InChIKey: QWRMNXGOONBATM-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 = 13820 nM (pChEMBL 4.860000133514404)
Descriptors: MW 454.53, ALogP 5.04, HBA 6, HBD 0, PSA 81.35, QED 0.41
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)cn1
InChIKey: CGKJOISVQXEPSG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.87, ALogP 1.37, HBA 7, HBD 1, PSA 93.01, QED 0.87
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](OC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: GOIBKNSIPDPUKI-CEWBVGSFSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.99, ALogP 4.05, HBA 7, HBD 1, PSA 84.36, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: DIRSNGZGXNHAOI-KHHFLRROSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin assessed as inhibition constant using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 1416.83
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCN(C)Cc1cccc(O)c1
InChIKey: HVLDVNGIFMTEMF-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 = 16210 nM (pChEMBL 4.789999961853027)
Descriptors: MW 394.52, ALogP 4.86, HBA 5, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N3CCCC3)CC[C@@H]12
InChIKey: BLISAYWDMSAMTN-CCZABBAYSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)Cc3ccccc3)S(=O)(=O)Cc3ccccc3)ccc21
InChIKey: QURPURZLTHRLJR-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.66, ALogP 4.74, HBA 6, HBD 0, PSA 104.97, QED 0.31
Compound (SMILES): CC(C)OC(=O)c1cc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccccc2)c2ccccc2)ccc1C(F)(F)P(=O)(O)O
InChIKey: ATKHRGIHWVRSDI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of human CD45 (564 to 12687 residues) expressed in Escherichia coli using FDP as substrate incubated for 10 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 722.56, ALogP 7.31, HBA 5, HBD 4, PSA 158.43, QED 0.05
Compound (SMILES): Cc1cc(C2CCCCN2)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: DKZQBBQDMRTBDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.47, ALogP 4.29, HBA 5, HBD 2, PSA 71.42, QED 0.55
Compound (SMILES): O=c1c2ccccc2n(CCCCCCn2cc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c2ccccc12
InChIKey: RMGZJOOLYDJVIL-TWHDSSIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by ellman's method
Measurement: IC50 = 29280 nM (pChEMBL 4.53000020980835)
Descriptors: MW 538.6, ALogP 1.32, HBA 11, HBD 4, PSA 152.09, QED 0.16
Compound (SMILES): COc1ccc(-c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2)cc1
InChIKey: SMSLUBMODRERNB-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of His6-tagged recombinant DPP4 (unknown origin) extracted from baculovirus infected high five cells using Ala-Pro-AMC as substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 376.38, ALogP 3.33, HBA 5, HBD 1, PSA 65.96, QED 0.64
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: NCVRLWMPFFMARQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 15 mins by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 428.54, ALogP 4.14, HBA 7, HBD 1, PSA 58.45, QED 0.52
Compound (SMILES): CO[C@H]1O[C@H](Cn2cnc3c(Cl)nc(NC(C)=O)nc32)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: YLFGFWJIGOPNOT-WNEBWYHHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 658.15, ALogP 5.57, HBA 10, HBD 1, PSA 118.85, QED 0.16
Compound (SMILES): Cc1cccc(-n2cc(C)c3cc(C(=O)NS(C)(=O)=O)ccc32)c1
InChIKey: QLRCVALQRZFUQM-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.42, ALogP 2.94, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): O=c1cnc(Cl)c[nH]1
InChIKey: MPQIKXKJHKXJQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 130.53, ALogP 0.42, HBA 2, HBD 1, PSA 45.75, QED 0.55
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccc(F)cc4)cs3)cs2)cc(OC)c1
InChIKey: YIJHFAOZTWTTMN-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): Cc1ccncc1-c1ccnc2c(-c3ccccc3)csc12
InChIKey: MRNMLPMOIADHFL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 302.4, ALogP 5.33, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(CN2CC(=O)N(Cc3ccc(Cl)cc3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: LIBTUEOJZOKJGK-HSZRJFAPSA-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 477.95, ALogP 3.44, HBA 4, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)C4CCN(S(C)(=O)=O)CC4)cc3c2)cn1
InChIKey: GXCOUFPTCZUTEE-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 2.25, HBA 6, HBD 1, PSA 97.19, QED 0.71
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: HUAPVUVLSXALII-KBPBESRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.52, ALogP 2.47, HBA 9, HBD 3, PSA 131.42, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Nc2ccnc3ccccc23)cc1)c1cccc(Nc2ccnc3ccccc23)c1
InChIKey: KETRMLXBWIXLFY-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of C-terminal biotin-labelled human DNMT3A by multilabel plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.56, ALogP 7.52, HBA 5, HBD 3, PSA 78.94, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: DUARMIDOOMLJAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 431.91, ALogP 3.74, HBA 5, HBD 3, PSA 113.08, QED 0.51
Compound (SMILES): COc1cc(C[C@@H]2CCC[C@@H](c3ccccc3O)N2)c(OC)cc1C#N
InChIKey: BMKLECQCTZESQX-WMZOPIPTSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) stably expressed in HEK293 cells measured after 1 hr by fluorescence based Ca2+/Fluo-4 assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 352.43, ALogP 3.71, HBA 5, HBD 2, PSA 74.51, QED 0.86
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)CC(N)=O)cc1OC
InChIKey: IWTRETGULSEMEN-SFHVURJKSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 1.85, HBA 8, HBD 4, PSA 139.62, QED 0.37
Compound (SMILES): C[C@H]1CN(CCOc2cc(CC(=O)O)ccc2Cl)CCN1c1nc2ccc(Cl)cc2s1
InChIKey: DORQQPRGWXDMDY-AWEZNQCLSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): CC#CC(=O)N1CC[C@H](N2CN(c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ATTKNMWCPOFQHD-IBGZPJMESA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 440.51, ALogP 3.39, HBA 7, HBD 1, PSA 87.82, QED 0.62
Compound (SMILES): O/N=C/c1c(CN2CCN(c3ccccc3)CC2)[nH]c2ccccc12
InChIKey: CVCVTMULKVMAMX-KGENOOAVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3R assessed as inhibition constant
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 334.42, ALogP 3.3, HBA 4, HBD 2, PSA 54.86, QED 0.44
Compound (SMILES): Cl.Cl.NCc1cn(Cc2cc(F)cc(OC3CCN(C(=O)c4ccc(O[C@H]5CCNC5)c(C5CCCCC5)c4)CC3)c2)nn1
InChIKey: UOHIWPZKYCCUGA-ZXVJYWQYSA-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 > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 576.72, ALogP 4.4, HBA 8, HBD 2, PSA 107.53, QED 0.39
Compound (SMILES): O=C(NNCCCc1ccccc1)c1ccc(Br)cc1
InChIKey: UHIAAHUTOZSUKC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.23, ALogP 3.32, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N2CCN=C2N(c2c(Cl)cccc2Cl)C3=O)cc(F)c1N1CCC(N(C)C)CC1
InChIKey: YFNATPFSAZZDDV-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 583.5, ALogP 5.34, HBA 8, HBD 1, PSA 80.2, QED 0.43
Compound (SMILES): COCCCN1CCC(c2noc(-c3nn(C(C)C)c4ccccc34)n2)CC1
InChIKey: KASLEYDBPDYZEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.5, ALogP 3.88, HBA 7, HBD 0, PSA 69.21, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4cccc(F)c4)c4ncn(CC5CC5)c4n3)cc2F)CC1
InChIKey: RCMKVEIPNIWUET-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.56, ALogP 4.75, HBA 8, HBD 2, PSA 74.14, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: ROJSRCBJNYSQLT-CBDDOTRXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 4446.95
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3c(cnn3S(C)(=O)=O)c2)n1
InChIKey: VAOLRFKJTAEDTE-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 476.54, ALogP 4.36, HBA 7, HBD 2, PSA 105.56, QED 0.38
Compound (SMILES): O=C(Nc1cncc(-c2ccncc2)c1)c1ccnc(NC(=O)C2CC2)c1
InChIKey: MAEBGEQKDJPVBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 359.39, ALogP 3.14, HBA 5, HBD 2, PSA 96.87, QED 0.73
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: VCZPJHYQIPIKSV-PMACEKPBSA-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 510.57, ALogP 4.46, HBA 7, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): Cc1cc(Nc2cc3c(cn2)ncc(=O)n3-c2ccc(N)cc2)ncc1N1CCC(F)(F)CC1
InChIKey: OSQRDTGDOMJJLV-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.49, ALogP 4.05, HBA 8, HBD 2, PSA 101.96, QED 0.44
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)Cn1ccnn1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: MKEQAGRQJBGQAW-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.56, ALogP 4.28, HBA 9, HBD 1, PSA 125.03, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YGKPTROMOIDHJD-LLGNKTCUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Binding affinity to HER2 in human BT474 cells assessed as dissociation constant by measuring low affinity ligand binding site by LigandTracer technique
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1377.43
Compound (SMILES): O=C(Nc1cnccc1N1CCC(F)(F)CC1)c1ccnn2c(NCC3CC3)cnc12
InChIKey: KVVPUEYLAZZLFF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 427.46, ALogP 3.43, HBA 7, HBD 2, PSA 87.45, QED 0.63
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@H]3C[C@@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-WNQFUHBBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Displacement of [3H]RTI-33 from GPR88 (unknown origin) by competition binding assay
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CC(=O)NCCNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIKey: ZJRZWWGSQJZWFS-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the invention were screened in an in vitro kinase assay against several members of the TGFβ family of Ser/Thr kinases. The kinases tested were ALK1 (ACVRL1), ALK2 (ACVR1), ALK3 (BMPR1A), ALK4 (ACVR1B), ALK5 (TGFBR1), and ALK6 (BMPR1B). Standard kinase testing conditions and techniques were employed. For each case, specific kinase/substrate pairs along with required cofactors were prepared in reaction buffer. Compound of the invention were delivered into the reaction, followed 15-20 min later by addition of a mixture of ATP and 33P ATP to a final concentration of 10 μM. Reactions were carried out at RT for 120 min, followed by spotting of the reactions onto P81 ion exchange filter paper. Unbound phosphate was removed by extensive washing of filters in 0.75% phosphoric acid. Kinase activity data was expressed as the percent of remaining kinase activity in test samples compared to vehicle. IC50 values were generated from activity values performed at multiple concentrations.
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 469.95, ALogP 4.67, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CNC(=O)C1)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: OBXDPJWJEONRBU-YSYXNDDBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.58, ALogP 4.12, HBA 7, HBD 2, PSA 123.42, QED 0.36
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4(C)C)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DDEWQOWVNDYQSR-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 499.62, ALogP 3.86, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(Cl)ccc2OC)c1C
InChIKey: MRQQSKXIGCYVBN-INIZCTEOSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 485.03, ALogP 6.35, HBA 6, HBD 1, PSA 78.27, QED 0.4
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(CC(C)C)N1C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C1C3
InChIKey: NXNRAECHCJZNRF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) by calcein AM assay
Measurement: IC50 = 20770 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.58, ALogP 3.64, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): CC(C)CC(=O)NC[C@H]1CC[C@H](NC(=O)c2nc3ccccc3cc2O)[C@H](O)O1
InChIKey: DFAGWXVWJYTEEG-IVZHQMGZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.46, ALogP 1.7, HBA 6, HBD 4, PSA 120.78, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1Cl
InChIKey: USXGEUOADKRJJW-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.85, ALogP 4.84, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3cccnc3)S2)s1
InChIKey: PNHKXYSTFYQQNE-UITAMQMPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 303.37, ALogP 2.13, HBA 7, HBD 1, PSA 80.13, QED 0.86
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1OC
InChIKey: UIDIXJDVWRUNFL-NRFANRHFSA-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 induction of SEAP production using nitrophenyl phosphate as substrate incubated for 20 hrs by microplate reader analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.64, ALogP 2.68, HBA 8, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CCCc1cc(N[C@@H]2CC[C@@H](N)C2)n2nccc2n1
InChIKey: JTBZUSIDMCXPIU-ZYHUDNBSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) incubated for 120 mins in presence of ATP by HotSpot kinase assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 259.36, ALogP 1.97, HBA 5, HBD 2, PSA 68.24, QED 0.88
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
InChIKey: WXOVOSNHBREVJB-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 334.35, ALogP 1.52, HBA 5, HBD 2, PSA 113.43, QED 0.88
Compound (SMILES): CC(C)n1nc(N2CC(CO)C2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: HNTONTFODLPNDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del (746 to 750) mutant autophosphorylation in human PC-9 cells harboring harboring EGFR del (746 to 750) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.6, ALogP 2.18, HBA 12, HBD 2, PSA 143.95, QED 0.36
Compound (SMILES): CC(C)c1c(-c2ccc(OCCNC(=O)CCl)cc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: AMVDOFFKSJJORQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.87, ALogP 2.42, HBA 6, HBD 2, PSA 112.28, QED 0.46
Compound (SMILES): CC(C)n1nc2ncnc(N)c2c1C1C=c2cc(O)ccc2=N1
InChIKey: ULTBPCMFBBBUND-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 308.35, ALogP 0.85, HBA 7, HBD 2, PSA 102.21, QED 0.73
Compound (SMILES): COc1ccc2[nH]c3c(-c4cn(C)c5ccccc45)nccc3c2c1
InChIKey: QZPUSPUBLDWGKU-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 327.39, ALogP 4.88, HBA 3, HBD 1, PSA 42.84, QED 0.5
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/C3CCCCC3)S2)s1
InChIKey: VJQIWNQCEKHXCI-YFHOEESVSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.43, ALogP 3.16, HBA 6, HBD 1, PSA 67.24, QED 0.85
Compound (SMILES): CN(C)CCCOc1ccc(/C=C2\CC/C(=C\c3ccccc3C(F)(F)F)C2=O)cc1
InChIKey: FEYZPUWEIHUHHS-NWILIBCHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha (unknown origin) by ELISA assay
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.48, ALogP 5.87, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): C=C[C@H]1Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@@H]1c1ccccc1
InChIKey: APKOMUKVJQRPHO-IZLXSDGUSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK cells
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 514.59, ALogP 6.57, HBA 5, HBD 3, PSA 104.82, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QSIJWQZILWJPQB-WVKITUBLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 4256.76
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCCN3CCCCC3)c2n1
InChIKey: XVHUMLGWBKZTRZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.57
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(Br)cc3)S2)s1
InChIKey: FGJSZSWCRGILQE-POHAHGRESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.28, ALogP 3.5, HBA 6, HBD 1, PSA 67.24, QED 0.81
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC2(CCCN(Cc3ccc(F)c(F)c3)C2)C1
InChIKey: ZZWGQJXXIPOPIL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.96, ALogP 4.85, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccccc2O3)c([N+](=O)[O-])c1
InChIKey: PWOHSPGVZLBKTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 462.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.44, ALogP 2.25, HBA 7, HBD 1, PSA 132.84, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(Nc3ccc4ncc(=O)n(-c5ccc(N)cc5)c4n3)nc2)CC1
InChIKey: NWFBBZBKFUGWBG-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 = 6592 nM (pChEMBL 5.179999828338623)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCC(COc3ccc(-c4ccc(C#N)cc4)cc3)(C(=O)O)C2)cc1
InChIKey: MDVYCLAYSVNYDS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP1 receptor in human mast cell assessed as inhibition constant
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.5, ALogP 4.23, HBA 5, HBD 1, PSA 99.86, QED 0.57
Compound (SMILES): Clc1ccc(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c(Cl)c1
InChIKey: QJQFWXRUJUNRHW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 30 mins by ELISA method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.7, ALogP 4.98, HBA 7, HBD 0, PSA 69.61, QED 0.39
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(COC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: IPPGGAXXAKWHHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1053.66
Compound (SMILES): CC1=C(C(=O)Nc2ccc3cnc(C)n3c2)Cn2nnnc2N1C
InChIKey: IDLJZJYCZJIZHR-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.35, ALogP 0.99, HBA 8, HBD 1, PSA 93.24, QED 0.76