lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OJVRMJXYWCFKNH-YWLSILLVSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1841.05
Compound (SMILES): CC(C)CNCC(=O)N1CCc2ccccc2C1c1ccccc1
InChIKey: APVNDFLPALAYNQ-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of human recombinant HHAT using SHH-FAM peptide as substrate for 30 mins by acylation coupled lipophilic induction of polarization (acyl-cLIP) assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 322.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: HFZHFJKZHPMBQZ-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activity expressed in Escherichia coli C2566 using GpppAC4 synthetic RNA and [3H]-SAM as substrate incubated for 30 mins in presence of SAM by liquid scintillation counter analysis
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.47, ALogP -0.62, HBA 13, HBD 4, PSA 203.86, QED 0.23
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1ccc(Cl)cn1
InChIKey: VJCDMKPFUPJSKB-JOYOIKCWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 293.72, ALogP 3.76, HBA 2, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4ccccc4OC)cc32)c1
InChIKey: CJPCAMVWJRJSTF-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
Measurement: EC50 = 1496 nM (pChEMBL 5.829999923706055)
Descriptors: MW 494.61, ALogP 4.58, HBA 5, HBD 1, PSA 84.94, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cccc4ccccc34)nc2N)cc1
InChIKey: FJCKUPDEWJIVCF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 477.53, ALogP 3.77, HBA 7, HBD 4, PSA 140.95, QED 0.27
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)n1
InChIKey: TWJWRBLIJWIGFA-IMMQHMKQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 669.51, ALogP 0.19, HBA 18, HBD 5, PSA 253.17, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4cccc(C)c4)ccc3[nH]1)CC2
InChIKey: GNDFKCXTFSPXNY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.52, ALogP 5.36, HBA 3, HBD 1, PSA 54.56, QED 0.48
Compound (SMILES): CC(C)OC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: SRCGRQWRHNFCSJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 mins by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 240.3, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)C[C@@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-WOJBJXKFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3ccccc3c3nc4cc(C)ccn4c23)cc1
InChIKey: HLTXCTMUTSQCMQ-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of Leishmania donovani Top1 assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 5.02, HBA 4, HBD 0, PSA 39.42, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(O)c(F)c2)cc1)c1ccc(O)c(F)c1
InChIKey: WVJDPIRLIAISGN-NXZHAISVSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant human Alpha-synuclein aggregation expressed in Escherichia coli incubated for 72 hrs by ThT fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 406.38, ALogP 5.17, HBA 4, HBD 2, PSA 74.6, QED 0.44
Compound (SMILES): COc1cccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)Nc4cccc(C(C)=O)c4)cc3)n2)c1
InChIKey: WJQWSONFQGZROS-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 507.59, ALogP 5.07, HBA 7, HBD 2, PSA 114.46, QED 0.32
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2c1ccc(O)c2I
InChIKey: VQSIWHXMGOUJQG-XGICHPGQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 396.14, ALogP 3.02, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cl.O=C(Cc1cc2ccccc2s1)NC(C1CCCCN1)P(=O)(O)O
InChIKey: VKNJMNKFSUXTTR-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial metallo-beta-lactamase NDM-1 preincubated for 5 mins followed by imipenem addition by spectrophotometer analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.39, ALogP 2.21, HBA 4, HBD 4, PSA 98.66, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccccc5)c4)c3c2)c1
InChIKey: AXFFZRCCJSTDOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 501.54, ALogP 5.48, HBA 5, HBD 3, PSA 116.84, QED 0.29
Compound (SMILES): CC(C)(C)CN1CCOCC1c1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: HDJHFOZLWHYWQO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 474.57, ALogP 2.69, HBA 8, HBD 1, PSA 93.24, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)c(OC)c1
InChIKey: SCCIDJLIDOUTOW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 322.39, ALogP 4.37, HBA 5, HBD 0, PSA 55.14, QED 0.72
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-c2nnco2)cc1=O
InChIKey: VWKPWXZBFLVGCL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.99, ALogP 4.33, HBA 10, HBD 1, PSA 126.3, QED 0.29
Compound (SMILES): CCCCC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: WZEKNTXMXDXSAL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 246.31, ALogP 1.74, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: YMCWQMXCTIOSFB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Displacement of FAM- labeled YAP1 peptide (60 to 99 residues) from human TEAD1 (209 to 426 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)Nc3ccccc3)c(N)n2)CC1
InChIKey: AAPPJZBFCGWJHP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.47, ALogP 2.37, HBA 7, HBD 2, PSA 113.68, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VGUQUIYJFQJLRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.68, ALogP 6.36, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc2c1N(C)C([2H])([2H])c1nn(C)nc1-2
InChIKey: MVSHIEBIQWJDRW-JQKGTWBISA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue IL-23 cells pretreated for 60 mins followed by IL-23 stimulation for 22 to 24 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 431.5, ALogP 3.51, HBA 8, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCO
InChIKey: RWOWRLYCKOPZHJ-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: All binding studies were performed in an HTRF assay buffer consisting of dPBS supplemented with 0.1% (withv) bovine serum albumin and 0.05% (v/v) Tween-20. For the PD-1-Ig/PD-L1-His binding assay, inhibitors were pre-incubated with PD-L1-His (10 nM final) for 15 m in 4 μl of assay buffer, followed by addition of PD-1-Ig (20 nM final) in 1 μl of assay buffer and further incubation for 15 m. PD-L1 from either human, cyno, or mouse were used. HTRF detection was achieved using europium crypate-labeled anti-Ig (1 nM final) and allophycocyanin (APC) labeled anti-His (20 nM final). Antibodies were diluted in HTRF detection buffer and 5 μl was dispensed on top of binding reaction. The reaction mixture was allowed to equilibrate for 30 minutes and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer. Additional binding assays were established between PD-1-Ig/PD-L2-His (20 & 5 nM, respectively), CD80-His/PD-L1-Ig (100 & 10 nM, respectively) and CD80-His/CTLA4-Ig (10 & 5 nM, respectively). Competition studies between biotinylated SEQ ID NO:71 and human PD-L1-His were performed as follows. Inhibitors were pre-incubated with PD-L1-His (10 nM final) for 60 m in 4 μl of assay buffer followed by addition of biotinylated SEQ ID NO:71 (0.5 nM final) in 1 μl of assay buffer. Binding was allowed to equilibrate for 30 m followed by addition of europium crypated labeled Strepatavidin (2.5 pM final) and APC-labeled anti-His (20 nM final) in 5 μl of HTRF buffer. The reaction was allowed to equilibrate for 30 m and signal (665 nm/620 nm ratio) was obtained using an EnVision fluorometer.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.51, ALogP 4.34, HBA 5, HBD 2, PSA 59.95, QED 0.49
Compound (SMILES): C1=NC=NC1C(c1ccccc1)c1ccccc1
InChIKey: JOOZSYMUUQZMIB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 25003.45 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.3, ALogP 3.3, HBA 2, HBD 0, PSA 24.72, QED 0.78
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3ccccc3Cl)c2n1
InChIKey: OSRHNSGKFNHCEH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.79, ALogP 3.39, HBA 4, HBD 2, PSA 96.36, QED 0.74
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
InChIKey: DOPXLGQVTORDPT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 667.27, ALogP 7.51, HBA 6, HBD 0, PSA 89.29, QED 0.12
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCCCN2CCOCC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: VPBIEQQYKYJHDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 475.58, ALogP 1.45, HBA 9, HBD 4, PSA 140.4, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)cnc1-c1cccc2ncccc12
InChIKey: FBQWYQWUVBYRAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 381.48, ALogP 3.98, HBA 5, HBD 1, PSA 85.94, QED 0.58
Compound (SMILES): COc1cc(N2CCN(CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: QGJQNPNZAYRDMS-OESUUHGFSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1000.28
Compound (SMILES): Cc1ccc2oc(-c3cc(-c4ccc[nH]4)n(C(C)(C)C)n3)nc2c1
InChIKey: IHMHUMAQOLDECO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in HEK293 cells assessed as inhibition of UDP-induced IP3 production preincubated for 0.5 hrs followed by UDP stimulation and measured after 12 hrs by ELISA analysis
Measurement: IC50 = 256.24 nM (pChEMBL 6.590000152587891)
Descriptors: MW 320.4, ALogP 4.75, HBA 4, HBD 1, PSA 59.64, QED 0.58
Compound (SMILES): C#CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: GJUMJWMHLGWSNN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.87, ALogP 4.31, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(C)ncc2Cl)s1
InChIKey: KACNBTZYHJZYBM-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 375.84, ALogP 3.53, HBA 7, HBD 1, PSA 89.89, QED 0.75
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3[nH]ccc3c2)s1
InChIKey: IANMHXLRRPXZGA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.42, ALogP 3.65, HBA 6, HBD 2, PSA 92.79, QED 0.58
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3c(n1)CCCC3)n2Cc1ccc(N2CC(OC)C2)cc1
InChIKey: QCFPHIDTPCZCGW-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 489.58, ALogP 1.91, HBA 9, HBD 1, PSA 102.97, QED 0.43
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)c4cc(F)c(Cl)c(F)c4)CO3)c2n1
InChIKey: SHKVDXCLBNOXFB-KGLIPLIRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 463.87, ALogP 3.93, HBA 6, HBD 1, PSA 82.57, QED 0.56
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2ncc3sccc3c2=O)cc1
InChIKey: NKPDNGRLWZCEFA-NSHDSACASA-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 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 343.41, ALogP 2.34, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(Cl)sc3n1)n2Cc1ccc(NC(C)=O)cc1
InChIKey: UWFUUDKUXRSKEG-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
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 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 497.97, ALogP 2.87, HBA 9, HBD 2, PSA 119.08, QED 0.37
Compound (SMILES): Cc1c(NC(=O)C(=O)O)cc(C(=O)O)cc1NC(=O)C(=O)O
InChIKey: FQLHRMVHGPVYGK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 310.22, ALogP -0.26, HBA 5, HBD 5, PSA 170.1, QED 0.48
Compound (SMILES): CC[S@@+]([O-])c1cc(OC)c(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)cc1Cl
InChIKey: ACCVBGCMUHPTIS-SSEXGKCCSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 466.97, ALogP 3.96, HBA 8, HBD 1, PSA 109.29, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4Cl)[nH]n3)cc2)no1
InChIKey: CSKZKIDIWLLZDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 565.07, ALogP 6.04, HBA 7, HBD 3, PSA 117.54, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(SCc3ccc(Cl)cc3)n12
InChIKey: TVXOVOXQVRWMTI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.88, ALogP 5.2, HBA 5, HBD 0, PSA 30.19, QED 0.48
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: GLLUDVYFDXNQNG-OEMFJLHTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.65, ALogP 1.98, HBA 7, HBD 4, PSA 133.99, QED 0.34
Compound (SMILES): COc1cn([C@@H](C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1
InChIKey: JVCAULOQATWKKF-LBPRGKRZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 560.92, ALogP 4.13, HBA 8, HBD 2, PSA 134.13, QED 0.33
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)cc1)c1n[nH]cc1Nc1cc(OCC2CCCC2)ncn1
InChIKey: BPYVNYDOQDAUPT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK and [gamma-33P]-ATP as substrate pretreated for 20 mins followed by [gamma-33P]-ATP addition and measured after 120 mins in presence of 10 uM ATP by radiometric Hot-SpotSM Kinase assay
Measurement: IC50 = 11.31 nM (pChEMBL 7.949999809265137)
Descriptors: MW 462.56, ALogP 3.17, HBA 8, HBD 4, PSA 120.09, QED 0.4
Compound (SMILES): CSc1ccc(CNC(=O)[C@H]2CCCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: BVMLQGGCAZPZLK-IBGZPJMESA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 490.61, ALogP 4.52, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): O=C(NCCNC(=O)c1n[nH]c(=O)c2ccccc12)c1cccc(CN2C(=O)CNC2=O)c1
InChIKey: AWTVRWGQKKALHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.44, ALogP 0.13, HBA 6, HBD 4, PSA 153.36, QED 0.3
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: ADIKRIYAGSRODZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 533.12, ALogP 6.02, HBA 4, HBD 2, PSA 74.33, QED 0.33
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC1CCCCC1C.[Na+]
InChIKey: NYHKVKSZMKGQFZ-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 432.48, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccc(Cl)n2)CC1)c1c(F)cccc1Cl
InChIKey: QKVOLMVFNFQLNU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 545.41, ALogP 5.94, HBA 6, HBD 1, PSA 67.35, QED 0.36
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc21
InChIKey: GCUNCFYJKLSBKK-DHDCSXOGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): CNc1nc(Nc2ccc(C(=O)N3CCN(C[C@H]4CC[C@H](CSC(C)(C)[C@H](NC(=O)C5(F)CC5)C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)CC4)CC3)cc2OC)ncc1Cl
InChIKey: HKSBXNVKPFTBIG-SHFRUIRLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) using FAM-DEALA-Hyp-YIPMDDDFQLRSF as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 2330 nM (pChEMBL 5.632999897003174)
Descriptors: MW 1019.71
Compound (SMILES): Fc1cccc(CSc2nc(NCC3CC3)c3nn[nH]c3n2)c1F
InChIKey: QGARMTVZEDUHQD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 348.38, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.53
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C)cc2)=C1C
InChIKey: AMUKZFHPZMRRLR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.93, ALogP 4.63, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: TWOYBHNKDOTXQI-NQDIWKDOSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 848.72, ALogP -1.14, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): CCn1nc(C)n(-c2ccc3c(c2)OCO3)c1=O
InChIKey: CZTKRNLHQILTCX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 247.25, ALogP 1.09, HBA 6, HBD 0, PSA 58.28, QED 0.8
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)n1
InChIKey: WGCNFQSJXMFVKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.65, ALogP 4.33, HBA 8, HBD 3, PSA 153.1, QED 0.3
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]cc(C)c23)c2c1CCCC2
InChIKey: DJQGKWHZFZVKEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 495.58, ALogP 4.13, HBA 4, HBD 4, PSA 115.54, QED 0.3
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1Oc1ccccc1-c1ccccc1)C(=O)O
InChIKey: QDKAQSWEDSDWIS-QHCPKHFHSA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 543.51, ALogP 4.56, HBA 8, HBD 3, PSA 154.61, QED 0.14
Compound (SMILES): CCOc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC)s1
InChIKey: UAFRDKSLTAIQGF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.87, ALogP 3.62, HBA 8, HBD 1, PSA 99.12, QED 0.62
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CO[C@H](C)C2)s1
InChIKey: NJXCJEQFWHPMHW-VXGBXAGGSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): C[C@H]1CCCN1c1cc(-c2cccs2)nnc1N
InChIKey: VYBPGHQQKMZNHT-VIFPVBQESA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 260.37, ALogP 2.78, HBA 5, HBD 1, PSA 55.04, QED 0.9
Compound (SMILES): O=c1cccc(CCOc2ccc(Cl)c3ccccc23)[nH]1
InChIKey: AAGTVIDWYDIXDR-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): Cn1cc(CCNc2ccc([N+](=O)[O-])cc2C(=O)O)c2ccccc21
InChIKey: OAPSKQCSGQNNJG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 339.35, ALogP 3.44, HBA 5, HBD 2, PSA 97.4, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1c2ccccc2nn1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)O)cc1
InChIKey: RESDRLULZBAUDP-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 467.45, ALogP 5.29, HBA 4, HBD 2, PSA 84.22, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BOFJGRVWPKJHDJ-XIQVHWFZSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat 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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 3408.95
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N)cc4)cc3c21
InChIKey: MNJGBILHXWEGON-OAHLLOKOSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.44, ALogP 4.84, HBA 5, HBD 1, PSA 69.62, QED 0.46
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN)c1
InChIKey: QCQLYQKTDDCRGE-OAQYLSRUSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 604.07, ALogP 5.25, HBA 6, HBD 2, PSA 100.79, QED 0.35
Compound (SMILES): CCn1cc(-c2ccc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc3c2)cn1
InChIKey: KECSCOYHPLMGGG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.54, ALogP 5.07, HBA 6, HBD 1, PSA 58.87, QED 0.5
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(OC2CCOCC2)cc1
InChIKey: IPMNYPGMTZKERQ-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 510.5, ALogP 4.27, HBA 6, HBD 2, PSA 113.45, QED 0.4
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: CEUZGSNUTITFLS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.54, ALogP 3.49, HBA 8, HBD 3, PSA 126.74, QED 0.52
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](C(=O)Nc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: LGHQSFKSGYAABV-CMCWBKRRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.49, ALogP 0.9, HBA 11, HBD 4, PSA 175.44, QED 0.32
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)n1
InChIKey: CZQZDBQOEBDNLX-VIFPVBQESA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of human KHK-A preincubated for 15 mins followed by substrate addition and measured after 20 mins in presence of ATP by Rapidfire MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.34, ALogP 2.1, HBA 6, HBD 1, PSA 58.87, QED 0.93
Compound (SMILES): CCCN(C)c1ccc(CN2CCC(COc3ccc(F)cc3)CC2)cc1
InChIKey: UQCNJWXEWAYSRR-UHFFFAOYSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 370.51, ALogP 4.96, HBA 3, HBD 0, PSA 15.71, QED 0.65
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3cc(Cl)ccc3o1)C2
InChIKey: WABVCRZNSBVITP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 631.58, ALogP 6.26, HBA 6, HBD 1, PSA 98.08, QED 0.19
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)NC(=O)c1ccccc1
InChIKey: DXNWPLNLLSVYMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 710.99, ALogP 5.24, HBA 4, HBD 2, PSA 129.58, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)c1
InChIKey: PZTGUIKAZPUBHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 50 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 431.52, ALogP 3.47, HBA 7, HBD 1, PSA 89.77, QED 0.36
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: WHNLXQIXFMEJMK-FXNAQQOJSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 5.59 nM (pChEMBL 8.25)
Descriptors: MW 975.27, ALogP 7.03, HBA 10, HBD 5, PSA 203.03, QED 0.04
Compound (SMILES): CCc1cccc(CC)c1Nc1cccc(NCC(C)C)n1
InChIKey: PZSNGGDSUHKEDC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.45, ALogP 5.02, HBA 3, HBD 2, PSA 36.95, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-n2cc(C(=O)NCc3cccs3)nn2)cc1
InChIKey: WHIYNFCIAFTBMZ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using PP as substrate preincubated for 10 mins and followed by substrate addition and measured for 10 mins by microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.47, ALogP 3.51, HBA 6, HBD 2, PSA 88.91, QED 0.52
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2ncc3ccc(C)n3c2=O)cc1
InChIKey: SHZBEUUMGJILIG-AWEZNQCLSA-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8