lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)OCC[C@H]2SCN(Cc3cnc(C)nc3N)[C@H]2C)cc1
InChIKey: CXEDJJGDTHOISS-SCLBCKFNSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 402.52, ALogP 2.89, HBA 8, HBD 1, PSA 90.57, QED 0.71
Compound (SMILES): OC1CCOc2cc(Cl)ccc21
InChIKey: CTDYKWYKIBZVPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Binding affinity to biotinylated N-terminal 6His-tagged/TEV cleavage site-fused human NIK in presence of AMP-PNP by SPR analysis
Measurement: Kd = 214000 nM (pChEMBL 3.6700000762939453)
Descriptors: MW 184.62, ALogP 2.16, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): Cn1cc(-c2cc(-c3ccccc3O)nnc2N)cn1
InChIKey: JISLSABSHWDDTJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin)
Measurement: Kd = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 267.29, ALogP 1.83, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): CCCN(CCCc1ccc(F)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LAGPSDXQNKBDNJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.56, ALogP 6.26, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): Cn1ncc2c(NC3CC34CC4)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: YOJWYKIKRKSUIG-MLCCFXAWSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 349.44, ALogP 2.44, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: MGJRUWHJBSOWPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of N-terminal GST tagged BLK (1 to 505 end residues) (unknown origin) expressed in Sf21insect cells by time resolved fluorescence based assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 582.59, ALogP 7.3, HBA 6, HBD 4, PSA 122.03, QED 0.15
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCC2CC(F)(F)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: VYEJWLXDAPBYSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 536.48, ALogP 6.32, HBA 4, HBD 3, PSA 83.12, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NXNBLYISDGDSIN-ULYLZKHVSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1693.72
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC2(CCC2)C1
InChIKey: KDCTYVUPIOIURR-SIKLNZKXSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.65, ALogP 4.67, HBA 5, HBD 3, PSA 127.25, QED 0.41
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4ccc(O)c(F)c4)n3n2)CC1
InChIKey: RIDYVONLDCPXJO-XUTJKUGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-D835Y mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.68, ALogP 4.45, HBA 9, HBD 4, PSA 137.88, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OCC1CCC1
InChIKey: KNHYBRKGQPLWFX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 533.67, ALogP 6.66, HBA 5, HBD 2, PSA 92.7, QED 0.22
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1Nc1nccc(N(C)c2ccc3c(C)n(C)nc3c2)n1
InChIKey: ACVZUAKWEUBENM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.55, ALogP 6.01, HBA 8, HBD 2, PSA 96.78, QED 0.27
Compound (SMILES): C=C1N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCCC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CC(C)C
InChIKey: OHQFYOWIKPWYSH-TWTSJHCISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2113.58
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2Cc1cccc(C(=O)O)c1
InChIKey: IWOYZVKQTQJAOF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.51, ALogP 2.26, HBA 9, HBD 2, PSA 127.28, QED 0.4
Compound (SMILES): Cn1ncc2c(NC3(C)CC(F)(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: RMIGGOHWRUJXAS-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 387.44, ALogP 3.07, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): CCCC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: CBLVXOBQEWFSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3702 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.41
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIKey: QINGREKOIHZHSD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.39, ALogP 3.78, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): CC(C)Nc1ccc(NS(C)(=O)=O)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: ZGVYJVPAJXRIEH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 361.43, ALogP 2.29, HBA 7, HBD 4, PSA 124.69, QED 0.53
Compound (SMILES): CN(C)C(=O)N1CCC(O)(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1
InChIKey: YMJIJWNRDYCZCK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 429.39, ALogP 3.01, HBA 4, HBD 1, PSA 50.26, QED 0.78
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNC2CC(F)(F)C2)cc1
InChIKey: VRAAPAKTGFCTKM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.58, ALogP 5.51, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2cccs2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: JZVVXKLUJZFAAE-NPYCNQADSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 747.86, ALogP 6.68, HBA 11, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C)nn2-c1ccc(F)cc1
InChIKey: AKFJVXJLRCYWQL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE11A4 (1 to 943 residues) expressed in Sf9 cells using cGMP and cAMP as substrates by Ba(OH)2 precipitation method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.47, ALogP 3.75, HBA 6, HBD 0, PSA 68.84, QED 0.51
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4cc(C(F)(F)F)ccc4F)C3)C[C@H]2N1
InChIKey: KMDTWRYYRKKIMT-SJORKVTESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1cccc2ncccc12)N1CCC(Oc2ccccc2F)CC1
InChIKey: NXHIMQVODZNZKI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Screen Quest Fluo-8 No Wash Calcium Assay Kit: Ca2+ influx was measured in HEK-293 cells stably transfected with the receptor using Screen Quest Fluo-8 No Wash Calcium Assay Kit (AAt Bioquest®). Briefly, once inside the cells, the lipophilic blocking groups of Fluo-8 are cleaved by non-specific cell esterases, resulting in a negatively-charged fluorescent-dye that stays inside cells. Its fluorescence increases upon binding to calcium. When HEK-293/P2X7 cells were stimulated with BzATP, Ca2+ entered the cells and the fluorescence of Fluo-8 NW increaseed. The dye absorption spectrum was compatible with excitation at 488 nm by argon laser sources and its emission wavelength was in the range of 515-575 nm.To routinely test the compounds, HEK-293 cells stably transfected with rat P2X7R were seeded overnight in growth medium at 10000, 15000 or 20000 cells/well in 384-well plate, according to the level of response after thawing. 24 hours later, the medium was removed and the cells were pre-loaded at RT for 1 hour with 20 μL/w of Fluo-8 NW prepared in Tyrode 0.3 mM Ca2+/Mg2+-free. Compounds of the invention were tested at 8 concentrations (4 replicates for each concentration): 10-3.16-1-0.316-0.1-0.0316-0.01 and 0.00316 μM, in the same plate.Compounds were tested at FLIPRTETRA according to the following method:    first injection at FLIPRTETRA of 10 μL of 3× test compound (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+DMSO 0.5% final concentration)    5′ incubation    second injection at FLIPRTETRA of 15 □L of 3× BzATP at ECK) (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+BSA 0.0003% final concentration)    Fluorescence recording for 3′Between one plate and the following, tips were extensively washed with water, then with 100% DMSO and finally with water to avoid carry-over inside the tips.The effect of the test compounds was measured as percent inhibition vs a reference antagonist and IC50 values were calculated accordingly.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 490.6, ALogP 5.15, HBA 6, HBD 1, PSA 67.35, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1
InChIKey: LHWNFQORZAPTFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 435.93, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.75
Compound (SMILES): C=CCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: LBTIRZXPHGFAHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.52, ALogP 5.5, HBA 3, HBD 0, PSA 21.7, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2cccc(S(=O)(=O)N3CCCC(c4cccc(OC(C)(C)C(=O)NS(=O)(=O)c5ccc(C#N)cc5)c4)C3)c2)cc1
InChIKey: YGIQODRGIUIVNK-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin/BCL9 protein-protein interaction in Wnt-dependent human HCT-116 cells assessed as reduction in Axin2 expression level by qRT-PCR assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 685.87, ALogP 6.58, HBA 7, HBD 1, PSA 133.64, QED 0.2
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)=C2CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC[C@H]6CC[C@](C)(O)CC6)c(Cl)c5)c(N5CCCOc6nc7[nH]ccc7cc65)c4)C[C@H]3COCCCO[C@@H]2C1
InChIKey: FIZCAKIZMHKRLU-OPOGQNKXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 1027.13
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(C(C)(C)O)cn2)nc(S(C)(=O)=O)c1
InChIKey: HXQVZOBVKQEION-UHFFFAOYSA-N
Target: JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK2/TYK2 signal transduction pathway in human NK92 cells assessed as IL-12 induced STAT4 phosphorylation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.54, ALogP 2.88, HBA 9, HBD 3, PSA 143.4, QED 0.47
Compound (SMILES): CCc1cc(OCCc2ccc[n+]([O-])c2)ccc1Cl
InChIKey: NAMFYSYGSRGACK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 277.75, ALogP 3.16, HBA 2, HBD 0, PSA 36.17, QED 0.62
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)NCCNC(=O)CCCCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: MWODWUTVASOFEU-XOBPEWDSSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to NanoLuc fused Snap CXCR2 (unknown origin) expressed in HEK293 cells assessed as dissociation constant using furimazine as substrate preincubated for 1 hr followed by substrate addition for mins and measured every hour for 3 hrs by luminescence based NanoBRET fluorescent binding assay
Measurement: Kd = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 957.87
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)c3cc[nH]c3c2)cc1
InChIKey: VJDGPTRYCVXDQS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 415.45, ALogP 3.89, HBA 4, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3=C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: STFZGVYZMIBXTL-UIOOFZCWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 499.53, ALogP 7.51, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)Nc2ccc(B(O)O)cc2)cc1
InChIKey: CAJDRYXWRXLULL-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.35
Compound (SMILES): CCCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: FIBCANQMNSDCGQ-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 505.66, ALogP 5.45, HBA 7, HBD 1, PSA 113.6, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: YEYKXBYFHNTEPF-VNPODFCCSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Binding affinity to human NTSR2 transfected in HEK293 cells assessed as inhibition constant incubated for 60 mins in the presence of [Leu3H]NT(8-13) by radioligand competition binding assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 818.98, ALogP -1.98, HBA 11, HBD 11, PSA 358.29, QED 0.02
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3c(Br)cc(O)c(OCCOCC)c3CN1CC2
InChIKey: RMKVCRINIVDQQR-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.41, ALogP 4.72, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): CC(C)[C@H](O)c1nc(-c2cnc(N)c(OC(F)(F)F)c2)cn1C12CC(N3CCOCC3)(C1)C2
InChIKey: KAUITHCNCVKECM-RPCJCACASA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: DLK Kd Determinations: A fusion protein of full length of human DLK (amino acids 1-859) and the DNA binding domain of NFkB was expressed in transiently transfected HEK293 cells. From these HEK 293 cells, extracts were prepared in M-PER extraction buffer (Pierce) in the presence of Protease Inhibitor Cocktail Complete (Roche) and Phosphatase Inhibitor Cocktail Set II (Merck) per manufacturers' instructions. The DLK fusion protein was labeled with a chimeric double-stranded DNA tag containing the NFkB binding site (5′-GGGAATTCCC-3′, SEQ ID NO:1) fused to an amplicon for qPCR readout, which was added directly to the expression extract (the final concentration of DNA-tag in the binding reaction is 0.1 nM).Streptavidin-coated magnetic beads (Dynal M280) were treated with a biotinylated small molecule ligand for 30 minutes at room temperature to generate affinity resins the binding assays. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce nonspecific binding.
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 467.49, ALogP 3.08, HBA 8, HBD 2, PSA 98.66, QED 0.67
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(-n4ccnc4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: LEMFQVFNSOYRPF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki > 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 516.58, ALogP 4.45, HBA 8, HBD 1, PSA 99.88, QED 0.36
Compound (SMILES): C[C@](O)(Cn1nc2ccc(F)cc2n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BXGNNOXMNCRUDQ-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.33, ALogP 2.85, HBA 6, HBD 2, PSA 103.83, QED 0.65
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCCc2ccccc2)nc(Nc2ccccc2Cl)n1
InChIKey: JFYTYQLVLQNQAE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 6982.32 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.07, ALogP 3.66, HBA 8, HBD 6, PSA 136.12, QED 0.13
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2cccc(Cl)c2)C(C)(C)C1
InChIKey: VHAXDIGWSKDFNC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 395.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.96, ALogP 4.43, HBA 4, HBD 3, PSA 73.05, QED 0.56
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc(C(N)=O)nc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: GPSBYNMHTRVBKZ-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.92, ALogP 2.76, HBA 8, HBD 2, PSA 149.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCCCC3)sc2c1
InChIKey: RLTJTXDLOQHGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 430.6, ALogP 2.39, HBA 7, HBD 2, PSA 105.39, QED 0.72
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ccn(C)n2)cc1
InChIKey: PWAILKFEUQGCNZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.53, ALogP 2.59, HBA 9, HBD 1, PSA 107.8, QED 0.39
Compound (SMILES): CC(=O)N(CC#Cc1cccc(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AHVJTPYPUIHNLS-WLRLJWMZSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in human 769-P cells assessed as reduction in MNA level measured after 24 to 48 hrs by MRM analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.94, ALogP 1.37, HBA 7, HBD 3, PSA 134.57, QED 0.37
Compound (SMILES): C=CS(=O)(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: NSWNOFFOSSTHOH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.54, ALogP 2.69, HBA 6, HBD 3, PSA 130.83, QED 0.55
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C#N)cc1
InChIKey: UFNUJXVSGFNMOT-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 558.6, ALogP 3.11, HBA 10, HBD 3, PSA 179.18, QED 0.23
Compound (SMILES): Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: WXZYOKABAPSHMB-UYPAYLBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 514.62, ALogP 4.74, HBA 5, HBD 2, PSA 81.69, QED 0.38
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC
InChIKey: FCJGMZMSVIAAJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 435.48, ALogP 2.65, HBA 8, HBD 2, PSA 103.43, QED 0.44
Compound (SMILES): CC1=C2[C@@H](C)[C@@]3(C)O[C@H]3[C@]2(C)[C@H]2C(=O)[C@]34O[C@H]3[C@](O)(Cc3ccc(cc3)O[C@@H]3[C@H]5[C@@H](C[C@H](C)C[C@@H]5C)[C@H]1[C@H]32)NC4=O
InChIKey: ZIUKBARABNEIBP-AKDNCKENSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of human PTPsigma
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 559.7, ALogP 3.82, HBA 6, HBD 2, PSA 100.69, QED 0.28
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c([N+](=O)[O-])c[nH]c12
InChIKey: QQOBKTBWXCGTQF-ZIIMRPBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 530.58, ALogP 3.14, HBA 7, HBD 4, PSA 140.96, QED 0.29
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)[C@H]1O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]1O)C2
InChIKey: DRJLIJVRIGWPPF-KSPANDNISA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.55, ALogP -0.23, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): Cc1cc2c(nc(O[C@@H](C)[C@H]3CCCN3C)c3c(=O)ccn([C@@H]4[C@@H]5CN[C@H]4C5)c32)c(F)c1-c1cccc2c1C(C#N)CCC2
InChIKey: XPHPTJUHJWEXPA-QOWZWFLQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 591.73, ALogP 6, HBA 7, HBD 1, PSA 83.18, QED 0.29
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N([C@H]1CC[C@H](O)CC1)C2=O
InChIKey: OYXPDKVBMCFEJF-YWTKSJFSSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.51, ALogP 2.87, HBA 6, HBD 2, PSA 94.58, QED 0.65
Compound (SMILES): C[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIKey: NGEQQUWHBWTKEQ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 peptide as substrate incubated for 10 mins measured after 90 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 17544 nM (pChEMBL 4.760000228881836)
Descriptors: MW 569.64, ALogP 3.62, HBA 8, HBD 3, PSA 123.32, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: KKAJAZGYTYTJBP-FAYPWJRKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 30 mins by mobility shift assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 569.67, ALogP 4.31, HBA 9, HBD 2, PSA 137.49, QED 0.43
Compound (SMILES): CN1CCN(CCNC(=O)c2cccc(CN3c4ccccc4C=C4c5c(cccc53)C(=O)N4C)c2)CC1
InChIKey: SVKDWMBXFDGYBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 507.64, ALogP 3.9, HBA 5, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): N#CCc1cnc(-c2ccc(F)c(C(F)(F)F)c2)n1-c1ccnc(NC2CCCCC2)n1
InChIKey: IIPOJSVNSFFFPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 444.44, ALogP 5.3, HBA 6, HBD 1, PSA 79.42, QED 0.54
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)c1
InChIKey: WYAPNYOZBFUUIA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 2500 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 346.41, ALogP 4.71, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: VKZRXFKRVGAYEO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.7, ALogP 4.23, HBA 9, HBD 4, PSA 158.19, QED 0.15
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cn(Cc2ccccc2)c2ncccc12
InChIKey: TULNEWNRYDONGE-ZWYCGJAQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.4, ALogP 4.63, HBA 4, HBD 0, PSA 65.4, QED 0.5
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCc2ccc(C(=O)NO)cc2)ccn1
InChIKey: UXFFSOKSQAVGQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 12.01 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccncc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIKey: MEHDFVCYLBRHRP-UHFFFAOYSA-N
Target: Zinc finger protein Helios (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKS7
Assay: Induction of IKZF2 degradation in human GripTite 293 MSR cells incubated for 24 hrs by PathHunter assay
Measurement: AC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 436.49, ALogP 2.36, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@@H](O)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: JBWDTSLHUJHODF-VPHXBNOSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.41, HBA 6, HBD 3, PSA 86.61, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1nc(-c2ccccc2)n(-c2cccc(Cl)c2)n1
InChIKey: NWNQVFPSDTXSJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 327.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 468.93, ALogP 3.88, HBA 6, HBD 3, PSA 132, QED 0.41
Compound (SMILES): c1ccn2c(-c3nccc(NCc4ccc(N5CCCC5)cc4)n3)cnc2c1
InChIKey: DNWFKFIBIPHHLN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta560 to 576 residues) deletion mutation and V654A point mutation incubated for 45 mins by Luminex-based bead assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 370.46, ALogP 4, HBA 6, HBD 1, PSA 58.35, QED 0.58
Compound (SMILES): CCCCCCOc1c(O)ccc2c1CN1CCc3cc(OCCC)c(O)cc3[C@@H]1C2
InChIKey: VGIIDBWOPSJFIE-QFIPXVFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 2131 nM (pChEMBL 5.670000076293945)
Descriptors: MW 425.57, ALogP 5.5, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): O=C(Nc1ccnnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: NUKOYJOYLNOHQH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 335.25, ALogP 1.72, HBA 7, HBD 1, PSA 98.48, QED 0.78
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: AJXYOQYFSSSTMZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)cc1
InChIKey: MMXXEFWUHKQSJH-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CCOc1cc([C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: UXEIWFVTAFVRHB-RSDZPJTLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 expressed in baculovirus expression system using cAMP as substrate incubated for 2 hrs by HTRF assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 770.73, ALogP 5.85, HBA 11, HBD 2, PSA 133.5, QED 0.09
Compound (SMILES): COc1cc(-c2c[nH]c3ncccc23)cc(OC)c1OC
InChIKey: HPDQRYAMQNCXLZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (E352-M457) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 284.31, ALogP 3.26, HBA 4, HBD 1, PSA 56.37, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MCQVQEZKVZPHFA-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.5, ALogP -0.9, HBA 11, HBD 4, PSA 156.58, QED 0.34
Compound (SMILES): CCc1ccccc1Oc1ccccc1CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: XWPXZGSSFJNHSQ-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 495.47, ALogP 3.45, HBA 8, HBD 3, PSA 154.61, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(F)c(Cl)c1
InChIKey: JRRTWTKIRYUINI-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 570.84, ALogP 6.23, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: PVPISSZACAGNMN-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 598.05, ALogP 3.47, HBA 4, HBD 2, PSA 132.82, QED 0.41
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VSEAUONETIOWGP-CAKRBILKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 716.65
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]([Se]c2ccc(S(N)(=O)=O)cc2)O[C@H](CO)[C@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-SFFUCWETSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 524.41
Compound (SMILES): CC(C)n1cc(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cn1
InChIKey: PLBONBOPXHPXQL-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 at Ser376 residue preincubated for 60 mins followed by alphaCD3/alphaCD28 DynabeadsTM stimulation for 15 mins by AlphaLISA assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.57, ALogP 5.63, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)cc1F
InChIKey: QDGBRJQTCNCDEP-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 349.36, ALogP 2.61, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(-c2ncccn2)cc1
InChIKey: FTJJBFCHNOJGSV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.52, ALogP 2.65, HBA 9, HBD 1, PSA 115.76, QED 0.39
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4ccc(I)c(F)c4)CC3)c2n1
InChIKey: MCMNYTOHUPZLOA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 534.37, ALogP 3.82, HBA 5, HBD 1, PSA 67.35, QED 0.49
Compound (SMILES): O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QNHOPWFOAWAAJS-HFZDXXHNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) measured by MAO-GloTM method
Measurement: IC50 = 1234.57 nM (pChEMBL 5.909999847412109)
Descriptors: MW 516.42, ALogP 5.88, HBA 3, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1ccc(CN3CCN(C)CC3)c(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: BFTXUHWRGHJJHM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 11.44 nM (pChEMBL 7.940000057220459)
Descriptors: MW 687.77, ALogP 5.53, HBA 8, HBD 2, PSA 104.1, QED 0.27
Compound (SMILES): COc1cc(Nc2nc(NCCCNC(=S)NCCC(=O)O)nc(Nc3ccccc3Cl)n2)cc(OC)c1
InChIKey: QESBWEAXMQUJOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 561.07, ALogP 3.77, HBA 10, HBD 6, PSA 154.58, QED 0.13
Compound (SMILES): O=C(NCCCCN1CCN(c2cccnc2)CC1)c1n[nH]c2ccccc12
InChIKey: RSKPCUCUPPJNIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 378.48, ALogP 2.29, HBA 5, HBD 2, PSA 77.15, QED 0.62