lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: KETLJEMYQCTPSI-VONAAWGESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of human 5-HT2B receptor assessed as inhibition constant by microbeta scintillation counting method
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 438.41, ALogP 2.23, HBA 8, HBD 4, PSA 112.66, QED 0.48
Compound (SMILES): Nc1cc2ccccc2c(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
InChIKey: DLRHCXAMJKMTNK-RMIANRRMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 592.09, ALogP 5.12, HBA 8, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](n2cc(Sc3ccccc3)nn2)[C@H]1O
InChIKey: ROQDROPGJRNKKP-VTOAZQAJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to Galectin-3 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 517.58, ALogP -2.06, HBA 14, HBD 7, PSA 190.78, QED 0.21
Compound (SMILES): Nc1nnc(CCCCCCc2nnc(N)s2)s1
InChIKey: FRCCJOYPVZBKIH-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.41, ALogP 1.9, HBA 8, HBD 2, PSA 103.6, QED 0.75
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2nc(C)c(C)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: UDQDURKQOJZYOA-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 612.01, ALogP 5.93, HBA 9, HBD 1, PSA 116.82, QED 0.24
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cccc(O)c2)cc1.[I-]
InChIKey: HXBOGVQZBHYICE-ASTDGNLGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.49, ALogP 4.82, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)c4cn[nH]c34)no2)CCCN1c1ccc(F)cc1
InChIKey: BKJFYBNBUSLPGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.4, ALogP 4.19, HBA 5, HBD 1, PSA 87.91, QED 0.55
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5ccc(C)nc5)cccc34)CC2)s1
InChIKey: SRCLTSDGJDOJJI-SFHVURJKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 596.74, ALogP 3.75, HBA 11, HBD 2, PSA 142.54, QED 0.31
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(F)cc(C(F)(F)F)c1
InChIKey: HXJYTHYCWBTDPD-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q5VY80
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.41, ALogP 5.48, HBA 3, HBD 1, PSA 62.3, QED 0.46
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1cncnc1
InChIKey: YZVUKHONWGMHLA-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 558.69, ALogP 4.85, HBA 8, HBD 2, PSA 133.71, QED 0.28
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc(CC(=O)O)cc2)cc1
InChIKey: YQJGWDJICUHELP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) expressed in human HepG2 cells co-transfected with human RXR assessed as luciferase activity incubated for 24 hrs by cell-based luciferase assay
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 496.39, ALogP 7.64, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1.Cl.Cl
InChIKey: YRDHATIFTZROJT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 347.45, ALogP 3.92, HBA 3, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cc(Cl)cc(Cl)c1
InChIKey: AFQNMVMMYNTCBF-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 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 602.48, ALogP 4.54, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)C1CCCC1
InChIKey: MZAAASPSEYPIHN-BQYQJAHWSA-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 507.6, ALogP 2.78, HBA 8, HBD 3, PSA 146.16, QED 0.36
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC4CCOC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: ODVQNAZETSWKTM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 524.03, ALogP 4.42, HBA 10, HBD 4, PSA 126.83, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)cc1Cl
InChIKey: ZDTSJYDPIUOMCN-HNNXBMFYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 523.08, ALogP 3.42, HBA 8, HBD 2, PSA 107.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2ccc([Se][C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: KWDVVKUGWLQPKD-ILYVXUQDSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 517.42
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NC(=O)CCCCCCC(=O)NO)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: WOUFIQMKUSEQEQ-MSOLQXFVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 627.69, ALogP 3.78, HBA 8, HBD 5, PSA 179.64, QED 0.13
Compound (SMILES): O=C(c1ccoc1)n1nc(-c2ccccn2)cc1NCc1ccc(Cl)s1
InChIKey: BYVJWTIMUGEKIN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: KLKB1 Activity Assay: Human KLKB1 protein was obtained from Enzyme Research Labs. The chromogenic substrate S-2302 was obtained from DiaPharma. KLKB1 was assayed in buffer containing 0.05 M Tris (pH 7.4), 0.01 M NaCl and 0.2% w/v PEG-8000. The final concentration of enzyme used was 3 nM KLKB1. The final concentration of substrate used was 250 μM S-2302 for KLKB1. All assays were performed in 96-well microtiter plates at room temperature (RT). The enzyme and inhibitor were pre-incubated for 10 minutes then substrate was added and read at 405 nm in a SpectraMax Plus Spectrophotometer (Molecular Devices). Inhibitor IC50 values were determined by adding test compound as ten point, three-fold serial dilutions in buffer solution, as known in the art. The plate was read at 10 minutes after substrate addition.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 384.85, ALogP 4.55, HBA 7, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc(Nc2c(F)cccc2F)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CTYAWULHTMKNSN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 482.51, ALogP 2.42, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): Cc1cnc(Nc2ccc(CCNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: QLDUTPQWWZLFGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 371.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 412.93, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)c3n[nH]c4ccccc34)CC2)cc1
InChIKey: AOGNXLLKMCJHMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 407.52, ALogP 2.9, HBA 5, HBD 2, PSA 73.49, QED 0.56
Compound (SMILES): O=c1cccc(CCOc2ccc(Cl)cc2)[nH]1
InChIKey: PAQDXNCOUCJSJH-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 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 249.7, ALogP 2.65, HBA 2, HBD 1, PSA 42.09, QED 0.91
Compound (SMILES): COc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc3c(n2)OCC(C)(C)O3)nc(S(C)(=O)=O)c1
InChIKey: BRDKHBSREKWDRJ-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 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 499.55, ALogP 3.2, HBA 10, HBD 2, PSA 141.63, QED 0.52
Compound (SMILES): C[n+]1cccnc1I
InChIKey: ZSYCSGAWGTXHNT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S double mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.35
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(S(=O)(=O)c3cccc(-c4ccc(C(C)(C)C)cc4)c3)C2)c1)C(=O)O
InChIKey: OYBSOELXFOZUMK-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 535.71, ALogP 6.46, HBA 4, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCNCC1)c1ccc(Cl)cc1
InChIKey: POLUTPKUGFNVJI-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 576.88, ALogP 5.96, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): Cc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)ccc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: RCZDGGWBJXVSLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 = 9201 nM (pChEMBL 5.039999961853027)
Descriptors: MW 513.56, ALogP 4.89, HBA 10, HBD 1, PSA 122.16, QED 0.15
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCC(C)CC3)nc2N1C1CCCC1
InChIKey: BGPJKNPJQSLQTE-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1541.2 nM (pChEMBL 5.809999942779541)
Descriptors: MW 561.73, ALogP 4.35, HBA 8, HBD 1, PSA 94.14, QED 0.53
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCOCC3)CC2)n1
InChIKey: ZUNJMTVIHFUNRX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.52, ALogP 2.43, HBA 7, HBD 0, PSA 84.59, QED 0.74
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=N/Nc1cccc(S(N)(=O)=O)c1
InChIKey: IXVUWFHZNCLEHV-HMMYKYKNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 326.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 391.84, ALogP 2.18, HBA 6, HBD 2, PSA 117.22, QED 0.78
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3[nH]ccc23)c(=O)[nH]1
InChIKey: VDLPRZYGLJYESF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by HTRF analysis
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 441.49, ALogP 3.25, HBA 4, HBD 4, PSA 115.54, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: IONVFRIQYMBCJN-PBSUYJRDSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 916.2, ALogP 5.97, HBA 13, HBD 4, PSA 198.59, QED 0.14
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCc1ccccc1
InChIKey: CVHRBNWEXRQPAE-REZHQCRGSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat brain homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 295.34, ALogP 2.98, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): Cc1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: UTUVXACKBRZOOY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.35, ALogP 3.76, HBA 4, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(Br)cc5)cc34)C2)cc1
InChIKey: KAPQCHJAWKAAKT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 537.49, ALogP 4.83, HBA 7, HBD 1, PSA 75.94, QED 0.36
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4cccnc43)cc2)[C@H]1NC(C)=O
InChIKey: AKJFTNAICZEDCK-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 492.62, ALogP 3.73, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: HQMGDAWDSVAUCD-UHFFFAOYSA-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 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.45, ALogP 3.81, HBA 8, HBD 3, PSA 106.57, QED 0.42
Compound (SMILES): CC1(C)CN2C(CS/C(=N/[C@H]3CC[C@H](NC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)CC3)NC3CCCCC3)=CSC2=N1
InChIKey: UVUMYEWTXUMGPF-SQGBCOJXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to Nluc-CXCR4 (unknown origin) stably expressed in HEK293G cells using furimazine as substrate incubated for 2 hrs followed by substrate addition in presence of (6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl (Z)-N,N'-dicyclohexylcarbamimidothioate by NanoBRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 967.1
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@H](c3ccc(F)cc3)C(C)C)c(=O)n12
InChIKey: HAMQCTLBOAEIOF-SFHVURJKSA-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 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.4, ALogP 2.46, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCC(=O)N(CC(C)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: DHKAUCIPZUXCJC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane by radioligand binding assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 352.48, ALogP 3.04, HBA 4, HBD 0, PSA 39.68, QED 0.8
Compound (SMILES): COc1ccccc1CN(C(=O)C[18F])c1cnccc1Oc1ccccc1
InChIKey: URGRRQZOQYNNQU-KVTPGWOSSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to human TSPO assessed as inhibition constant
Measurement: Ki = 0.997 nM (pChEMBL 9)
Descriptors: MW 366.39, ALogP 4.39, HBA 4, HBD 0, PSA 51.66, QED 0.62
Compound (SMILES): CCS(=O)(=O)n1cc(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: HSRPPABOWUCHNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 488.62, ALogP 4.56, HBA 8, HBD 1, PSA 85.05, QED 0.34
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCCCC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: HYXARSPXEMGVIU-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days in presence of compound 5 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.57, ALogP 3.37, HBA 7, HBD 1, PSA 97.19, QED 0.64
Compound (SMILES): COc1cccc(CN(C)CCCc2ccccc2)c1OCc1ccccc1
InChIKey: OELVLYQHNFSXET-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 375.51, ALogP 5.34, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccc(F)cc1
InChIKey: LCOMEARBCCICIH-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.44, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): O=c1cc(C(F)(F)F)ccn1-c1cccc(CN[C@H]2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: RECAHIAHRPPXFJ-LEWJYISDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by HTRF assay
Measurement: IC50 = 966.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 481.52, ALogP 5.25, HBA 5, HBD 3, PSA 74.74, QED 0.35
Compound (SMILES): C[C@H]1C[C@@H](N)CN(c2ncnc3[nH]c(Cl)c(-c4cccc(CO)c4)c23)C1
InChIKey: LURPXFLMWSMKCY-SMDDNHRTSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation pretreated for 30 mins by HTRF assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 371.87, ALogP 2.94, HBA 5, HBD 3, PSA 91.06, QED 0.66
Compound (SMILES): NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1
InChIKey: MKVJEWXMOVKCHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin) using magnesium acetate as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counter based kinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 411.37, ALogP 2.49, HBA 8, HBD 3, PSA 131.84, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: PDFBJEYJDVRNBX-NSHDSACASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to c-MET D1228V (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.32, ALogP 3.09, HBA 3, HBD 1, PSA 54.86, QED 0.8
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: USOSQTLRHGHAMV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.85, ALogP 5.64, HBA 6, HBD 2, PSA 124.47, QED 0.22
Compound (SMILES): O=C(NC1CCC1)c1ccc2nc(-c3cccc(NS(=O)(=O)NCCN4CCCCC4)c3)cn2c1
InChIKey: GPMTWAPXRJMXCC-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to C-terminal 6-His tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21 cells assessed as dissociation constant by SPR assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 496.64, ALogP 3.02, HBA 6, HBD 3, PSA 107.84, QED 0.42
Compound (SMILES): COC(=O)c1nc(N)n(C(=O)c2ccccc2Cl)n1
InChIKey: ZYABCCCGDQOSAX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.67, ALogP 0.99, HBA 7, HBD 1, PSA 100.1, QED 0.82
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2Cl)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LZLTUDYFBGBMDX-RCCKNPSSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.29, ALogP 2.83, HBA 6, HBD 2, PSA 117.22, QED 0.73
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: YHJXRSXZOCDBEA-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 312.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.4, ALogP 4.52, HBA 7, HBD 1, PSA 99.73, QED 0.54
Compound (SMILES): Cc1cc(O)c(Cl)c(-c2ncc(Cn3ccc(=O)n(C)c3=O)s2)c1
InChIKey: DKGDUPBRUPYAHS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 363.83, ALogP 2.39, HBA 7, HBD 1, PSA 77.12, QED 0.77
Compound (SMILES): CN(c1ccnc(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1)c1cc(C(C)(C)C)n(C)n1
InChIKey: NRTPBRRHRRGKAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.36
Compound (SMILES): CCN(c1ccc(OCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: QNZJRQWJRZTZQR-IVSMGQGBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1020.28
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)c(F)c3)cc12
InChIKey: ZHOQUFGTKOHQBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 362.41, ALogP 3.89, HBA 4, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CSKWWVYJAXDCIP-MWFZDGHISA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of human recombinant PDI assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 520.44, ALogP 0.75, HBA 13, HBD 1, PSA 178.03, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2cc(OC)ccn2)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: WOVSFNIGPCYAHR-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 462.47, ALogP 1.93, HBA 12, HBD 3, PSA 153.89, QED 0.35
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCCCC4)cc3OC)c12
InChIKey: GNKYIQNXYVQKOW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.57, ALogP 3.66, HBA 8, HBD 2, PSA 94.12, QED 0.51
Compound (SMILES): COc1ccc(/N=N/c2ccc(CCC(=O)Nc3ccccc3N)cc2)cc1
InChIKey: CJYWAZPLLBPPJQ-OCEACIFDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with LED array by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.44, ALogP 5.26, HBA 5, HBD 2, PSA 89.07, QED 0.44
Compound (SMILES): N=C(N)Nc1ccc2c(c1)CCCCCCc1c(cccc1C(=O)N[C@@H](CC(=O)O)C(=O)O)OC2=O
InChIKey: CZDSYPDNMSDBKU-IBGZPJMESA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant enteropeptidase using 5FAM-Abu-Gly-Asp-Asp-Asp-Lys-Ile-Val-Gly-Gly-Lys(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence plate reader analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 496.52, ALogP 2.53, HBA 6, HBD 6, PSA 191.9, QED 0.15
Compound (SMILES): Cc1ncsc1C(CNC(=O)c1c(F)cccc1Cl)N1CCC(OCc2ccc(F)cc2)CC1
InChIKey: FFDIXSSLNPIQTO-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 = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 506.02, ALogP 5.54, HBA 5, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1nccs1
InChIKey: SYYLZHIZBPBFPL-JTQLQIEISA-N
Target: Heat shock-related 70 kDa protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54652
Assay: Inhibition of HspA2 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 2.13, HBA 5, HBD 2, PSA 84.23, QED 0.88
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCC(=O)NC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: UWHASCJACBEQFV-GWUUAYQLSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: VEIXEADYQCIQLV-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 18830 nM (pChEMBL 4.71999979019165)
Descriptors: MW 442.6, ALogP 4.3, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(C#N)c(=O)n(Cc3ccccc3)c3cc(NC(C)c4ccccn4)ccc23)cc1
InChIKey: GUNYGQDXNYUUNH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 470.58, ALogP 6.47, HBA 5, HBD 1, PSA 70.71, QED 0.31
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: UUIHUWPHJJSKFX-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Activity Assay: To determine the plasma kallikrein inhibition of the substances according to the invention, a biochemical test system is used which utilizes the reaction of a peptidic plasma kallikrein substrate to determine the enzymatic activity of human plasma kallikrein. Here, plasma kallikrein cleaves from the peptic plasma kallikrein 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 Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 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 substrate H-Pro-Phe-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 548.99, ALogP 3.26, HBA 11, HBD 1, PSA 130.98, QED 0.3
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIKey: RQNGXLRURAEBSY-GPANFISMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of wild-type GDP-bound biotinylated-KRAS (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.03, ALogP 4.81, HBA 8, HBD 2, PSA 92.43, QED 0.42
Compound (SMILES): Cc1cccc(C2C=C(c3ccccc3)N=C(Nc3nc(N)nc(N4CCOCC4)n3)O2)c1
InChIKey: XLKMKHQSIJADFX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal GST/His-tagged human recombinant DPP-8 (1 to 898 residues) expressed in Sf9 insect cells using Ala-Pro-AMC dipeptide as substrate by fluorescence based assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2cc(F)cc(F)c2)nc(Nc2ccccc2Cl)n1
InChIKey: JOYYBJUNEDDFKA-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 = 21428.91 nM (pChEMBL 4.670000076293945)
Descriptors: MW 537, ALogP 4.03, HBA 8, HBD 6, PSA 136.12, QED 0.15
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cc(F)cc(F)c1
InChIKey: CVWAYOIOTDOFAY-AATRIKPKSA-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 551.55, ALogP 3.19, HBA 8, HBD 3, PSA 146.16, QED 0.26
Compound (SMILES): COc1cc(N2CCC(N3C[C@H]4COC[C@H]4C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: UXAXXUHEOSWMPV-SZPZYZBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 707.61, ALogP 5.78, HBA 11, HBD 2, PSA 117.63, QED 0.22
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: SQRYZPXZXYWEJJ-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.83, ALogP 3.38, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(NCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: NFECTNKYOSHSKZ-DHUJRADRSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 821.45, ALogP 7.75, HBA 11, HBD 4, PSA 163.98, QED 0.08
Compound (SMILES): NC(=O)C[C@@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1cccc(Cl)c1
InChIKey: IURDZXWYYGBBOU-MRXNPFEDSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant by ITC analysis
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.81, ALogP 3.22, HBA 3, HBD 3, PSA 100.87, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1
InChIKey: HJFUVWHFUJMBIL-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 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCC2O
InChIKey: AGCWQGMGUQVECC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.57, ALogP 4.14, HBA 8, HBD 3, PSA 117.1, QED 0.39
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(Br)ccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: SWXCUSHHARJWFD-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.2, ALogP 3.31, HBA 4, HBD 4, PSA 119.07, QED 0.47
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(C(=O)O)c2)c(F)c1
InChIKey: LTUJUOJTVZTULP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 288.27, ALogP 3.38, HBA 2, HBD 2, PSA 74.6, QED 0.9
Compound (SMILES): CCOC(=O)CN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: XPFPPOYYSLUVRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.59, ALogP 4.02, HBA 6, HBD 0, PSA 62.32, QED 0.58
Compound (SMILES): O=C(O)Cc1cccc(COc2cccc3c2CCC3)c1
InChIKey: BWSTZMSLVHXBQM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human GAL4-fused RXRgamma LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.34, ALogP 3.38, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: MYWPOPCUGRJXFC-YVLHZVERSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 345.36, ALogP 3.67, HBA 3, HBD 2, PSA 85.76, QED 0.71
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-WLRLJWMZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCCCc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QJMAMZFVLABRRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 397.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.67, ALogP 3.41, HBA 6, HBD 3, PSA 152.66, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1nc(ccc1C)N2
InChIKey: RSFIBERVIFTCJU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 signal transduction pathway in human PBMC cells assessed as IFNalpha induced p-STAT5 level
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 499.58, ALogP 4.11, HBA 9, HBD 3, PSA 115.22, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NCCNC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)CC2=O
InChIKey: NHRURROHHOQFAS-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.51, ALogP 1.08, HBA 7, HBD 3, PSA 139.36, QED 0.39
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-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 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): Cc1ccnc2[nH]cc(C3=CCCN(C)C3)c12
InChIKey: LSHNNYVDFHJVMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at RLuc-fused 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with mVenus-fused beta arrestin-2/GRK2 assessed as beta arrestin-2 recruitment incubated for 30 mins using coelenterazine h as a substrate by BRET assay
Measurement: EC50 = 764.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 227.31, ALogP 2.59, HBA 2, HBD 1, PSA 31.92, QED 0.81