lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(NC(=O)c2cncn2C)nc2cc(C(N)=O)cc(OC)c21
InChIKey: YDDVDVNMRRLXSL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.39, ALogP 1.54, HBA 7, HBD 2, PSA 117.06, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2cc(NS(=O)(=O)c3ccc(Cl)nc3)c(F)cc2F)s1)c1cc(F)c(F)c(O)c1F
InChIKey: JKHGXFOISOLZKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 560.91, ALogP 5.9, HBA 6, HBD 2, PSA 96.36, QED 0.13
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(Cc4nc5ccc(Cl)cn5c4Br)nn3)c3c(N)ncnc32)C1
InChIKey: GQYYHEIAOSIQRK-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 582.85, ALogP 3.13, HBA 11, HBD 1, PSA 137.94, QED 0.31
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIKey: MMLDPNAFXASCHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.49, ALogP 3.29, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OC4CC4)ccc3c1)nn2CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: RQWDDVSBYNIPPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.4, ALogP 4.63, HBA 7, HBD 2, PSA 99.08, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PVODOADZRYKVKG-YIWAXAKFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 stably expressed in CHO cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1578
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N
InChIKey: FDOFXICXZHTQAU-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 462.9, ALogP 4, HBA 8, HBD 2, PSA 125.81, QED 0.42
Compound (SMILES): c1coc(-c2cc(-c3cccc4ccccc34)nc3nncn23)c1
InChIKey: CKAKPBOTKYSZOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel Ache using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 312.33, ALogP 4.2, HBA 5, HBD 0, PSA 56.22, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=N/Nc2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1
InChIKey: AEHLDSIOUITFOD-FJKURUNVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 428.45, ALogP -0.47, HBA 12, HBD 5, PSA 167.17, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1
InChIKey: PQRUBSUGCOUWPU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 462.79, ALogP 5.9, HBA 4, HBD 1, PSA 72.19, QED 0.38
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: OUEPQKYMFAWGRA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.35, ALogP 1.62, HBA 5, HBD 2, PSA 99.67, QED 0.71
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(N4CCN(C)CC4)cc3)nc12
InChIKey: PPGDXAFAEKIBAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 352.41, ALogP 2.79, HBA 4, HBD 1, PSA 52.23, QED 0.77
Compound (SMILES): Cc1c(C(=O)N2CC(CNC(=O)OC(C)(C)C)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: YAUMRVATHLKQHC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.52, ALogP 2.08, HBA 8, HBD 2, PSA 122.21, QED 0.64
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIKey: KWZGGJASGXKUBZ-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 489.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 557.07, ALogP 4.45, HBA 8, HBD 1, PSA 112.29, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: OBMAVWKQHQVNAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OHDPAT from recombinant human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.6, ALogP 4.83, HBA 5, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): Cc1c(N2C[C@@H](C)N(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3
InChIKey: CKHTVWRHUUKZSV-CALCHBBNSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 573.12, ALogP 3.85, HBA 7, HBD 1, PSA 103.17, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N1CCCC1c1ccccc1
InChIKey: QBQORKAWEPJCSG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 231.34, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCCC1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
InChIKey: ZWMOHKAOINKCSP-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.48, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)[nH]1
InChIKey: AGBGFWNSUFXEPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.67, HBA 5, HBD 2, PSA 96.85, QED 0.53
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: DKLHCGKMWFTIIQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 2717 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.86, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: AHWCHVWBLMKRCO-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of ABHD6 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.74, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(Cl)c(Cl)c1Cl
InChIKey: GBJGCFUUYUYALL-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.55, ALogP 3.73, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): O=C(c1cocn1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: AFMVRVIXWIUOFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 352.39, ALogP 2.49, HBA 5, HBD 0, PSA 79.01, QED 0.85
Compound (SMILES): c1cncc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncc3)n2)c1
InChIKey: AGASIYCHLOAQQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using 7-methoxy-4-(trifluoromethyl)-coumarin as substrate by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 402.5, ALogP 2.9, HBA 7, HBD 0, PSA 67.27, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: UUMBEPOHYKDRGD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 539.97, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)s1
InChIKey: PLLDNGSQDXHYQI-ZDUSSCGKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of N-terminal-6His-tagged full length human Aurora B expressed in baculovirus using 5FAM-PKA-tide as substrate after 120 mins by fluorescence polarization assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 339.47, ALogP 3.47, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LRHXYBOTXQKXCG-VWOPYOETSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 3710.2
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)C[C@H]3CCN(C#N)C3)no2)c1
InChIKey: BLSBCDNDLMGYHI-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 321.34, ALogP 2.34, HBA 6, HBD 1, PSA 105.95, QED 0.87
Compound (SMILES): CCc1ccc(C(=O)/C=C/C2=Cc3ccccc3OC2)cc1
InChIKey: XEVKFXUYKSVTSI-FMIVXFBMSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 290.36, ALogP 4.46, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1
InChIKey: XYNBHIXLWLVKIV-LEAFIULHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.59, ALogP 4.43, HBA 5, HBD 2, PSA 86.47, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(CCc3cccnc3)cc2n1
InChIKey: MKMFXQXRCJMEMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 361.38, ALogP 2.81, HBA 5, HBD 1, PSA 86.17, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: DRXVUBODYFAEED-FNSAWIKJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human proMMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins in presence of APMA by fluorometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1405.53
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CCO)CC3)cc2O1
InChIKey: PUCGCLGXRSNVHZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 436.52, ALogP 1.81, HBA 8, HBD 2, PSA 95.23, QED 0.63
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnnc3)cc2)c1
InChIKey: FCHCWQPKXAUAEQ-CQSZACIVSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of GST-fused human recombinant ROCK2 (11 to 552 residues) expressed in Spodoptera frugiperda insect cells using STK S2 peptide substrate and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-WDBMUBOCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin)/human BCL9 (350 to 375 residues) protein-protein interaction assessed as inhibition constant by AlphaScreen assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccccc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HAPZIFGHFJJEHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 4338.4 nM (pChEMBL 5.360000133514404)
Descriptors: MW 455.53, ALogP 1.98, HBA 9, HBD 2, PSA 149.51, QED 0.32
Compound (SMILES): CC(C)Oc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)nc1
InChIKey: VUEWGNVFAGRIAI-AWEZNQCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 328.42, ALogP 1.99, HBA 5, HBD 0, PSA 69.46, QED 0.77
Compound (SMILES): O=C(O)COc1ccc(OCc2ncc(-c3ccccc3)o2)cc1F
InChIKey: WTUXRPBTVNRGHV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.31, ALogP 3.52, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3cncc(C)n3)CC2)CC1
InChIKey: HUWYBEWGYFKEDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulatory activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as as increase in acteylcholine-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol/acetylcholine by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.43, HBA 6, HBD 0, PSA 54.38, QED 0.81
Compound (SMILES): CC(C)CNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: SIOGLHVKIIFXRC-GSDHBNRESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 574.76, ALogP 3.73, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC
InChIKey: PSZLBYHCRLTRDX-CYVLTUHYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 519.43, ALogP 4.12, HBA 6, HBD 1, PSA 74.35, QED 0.42
Compound (SMILES): N#Cc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: ANGOSJOVUWXMQO-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.52, ALogP 3.07, HBA 5, HBD 3, PSA 122.53, QED 0.22
Compound (SMILES): NC(=O)c1cnc2c(F)cc(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: BUAKQGPABFPJOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.4, ALogP 3.13, HBA 5, HBD 2, PSA 90.13, QED 0.74
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1cc2c(cc1F)N(C)C(=O)[C@@H](C)N2C1CCCC1
InChIKey: APAQHFNUDRAUJT-QGZVFWFLSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated probe from human TAF1 bromodomain 2 (1522 to 1656 residues) expressed in Escherichia coli BL21 (DE3) by alphascreen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 510.61, ALogP 4.29, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cncc(-c2ccc[nH]2)c1
InChIKey: YEPVECGOLOSJGA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR2 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.46, ALogP 6.27, HBA 3, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): Cn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: ZHOKGRSOBIVAGC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain membranes after 120 mins by radioligand binding assay
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.48, ALogP 3.08, HBA 5, HBD 0, PSA 33.41, QED 0.61
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4cnnc4C3)cc1)C2=O
InChIKey: ADPSUSDFXYSLEX-YVLHZVERSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.41, ALogP 1.65, HBA 7, HBD 1, PSA 120.41, QED 0.65
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21
InChIKey: HTZHPXKKPOLGTR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 539.54, ALogP 6.16, HBA 7, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)cc1
InChIKey: UYUSCGXXXJALOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(OCCCCCF)cc2)cc1
InChIKey: LXWCLFCLBYYKME-GMAHTHKFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 454.5, ALogP 2.69, HBA 5, HBD 3, PSA 99.1, QED 0.25
Compound (SMILES): Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1
InChIKey: CRVFTNJJDRGAJH-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of FP-rhodamine probe binding to ABHD6 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.58, ALogP 5.87, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)[nH]2)cc1
InChIKey: ZXFVFHTWNPGBRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 4665.8 nM (pChEMBL 5.329999923706055)
Descriptors: MW 469.55, ALogP 2.29, HBA 9, HBD 2, PSA 149.51, QED 0.31
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(C3=CCCC3)ccc12
InChIKey: LJKPLYHODNXCAL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in LPS-stimulated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation and measured after 30 mins by sandwich ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 404.89, ALogP 6.01, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
InChIKey: NVGROBHDOYRPAN-RCDICMHDSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Jurkat IL-2 (IL2-RGA PMA + anti-CD28)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 574.03, ALogP 4.72, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccc2[nH]ccc2c1
InChIKey: AVJMRAJJKOSYMS-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 253.27, ALogP 1.79, HBA 4, HBD 3, PSA 96.69, QED 0.65
Compound (SMILES): Cc1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: VTNRITAUTGDPOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.35, ALogP 3.01, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CCCCCCC(=O)c1cc(-c2ccc(CC(=O)O)cc2)c2nccn2c1
InChIKey: MMYRYMMKMUTPBB-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15269
Assay: Inhibition of SPT1 in human MCF7 cells assessed as suppression of 14C-serine incorporation into ceramide incubated for 2 hrs in presence of 4-HPR
Measurement: EC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.45, ALogP 4.78, HBA 4, HBD 1, PSA 71.67, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)C(=O)NCc1ccccc1
InChIKey: VUTSLBAEQXZJQU-ZLBDCPSSSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 51630 nM (pChEMBL 4.289999961853027)
Descriptors: MW 547.65, ALogP 3.44, HBA 6, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]cnc21
InChIKey: WXUZDBRGJSWGID-UHFFFAOYSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473 residue incubated for 3 hrs by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.32, ALogP 2.09, HBA 7, HBD 2, PSA 115.62, QED 0.59
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S+]([O-])CC(=O)O)cc3)n(C)c2c1
InChIKey: RHSOEDPOOBZLGM-OYGDXLDBSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.93, ALogP 2.8, HBA 5, HBD 3, PSA 114.62, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ODQRSVBGWMYGDJ-CPEAVJPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in HEK293 cells co-expressing HA-Galphaq/i5 assessed as inhibition of carbachol-induced IP1 accumulation pre-incubated for 30 mins followed by carbachol addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 916.19, ALogP 1.42, HBA 11, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): Cc1cc2c(=O)c(C(=O)O)c[nH]c2cc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIKey: MRERGFSFJIIPPV-ZIEGJXHLSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein preincubated for 15 mins followed by H-Pro-Phe-Arg-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 671.15, ALogP 4.46, HBA 6, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4CCN(C(C)C)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: YAKFKOVTIRKZFC-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 503.63, ALogP 2.12, HBA 8, HBD 2, PSA 113.1, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)O)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: GYLOTGCDMHYJNB-JWQCQUIFSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.62, ALogP 4.08, HBA 6, HBD 4, PSA 145.27, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: GIURKXRYVRUMAV-MYDTUXCISA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Full agonist activity at mouse MC1R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 722.59, ALogP -0.99, HBA 7, HBD 8, PSA 241.28, QED 0.05
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N
InChIKey: BPRNAIIYYOQQKN-QYYRPYCUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 506.2, ALogP -1.66, HBA 14, HBD 7, PSA 284.92, QED 0.2
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCOC2
InChIKey: PUTVOWKAUWWLEW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.35, ALogP 1.51, HBA 6, HBD 3, PSA 117.86, QED 0.67
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCSC(N)=N1
InChIKey: DILGPRAZNUBLGP-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.4, ALogP 3.28, HBA 5, HBD 2, PSA 80.37, QED 0.88
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1
InChIKey: SCJNYBYSTCRPAO-LXBQGUBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of Km ATP
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 587.13, ALogP 5.27, HBA 7, HBD 4, PSA 127.93, QED 0.2
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Br
InChIKey: KAMTXXAPTZNHJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 469.38, ALogP 0.93, HBA 6, HBD 3, PSA 143.63, QED 0.57
Compound (SMILES): CCCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: VKALMUKKLOGDPG-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 264.32, ALogP -0.13, HBA 6, HBD 3, PSA 74.08, QED 0.66
Compound (SMILES): CN(C)c1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: LXCGDNMNRFEECL-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 457.58, ALogP 4.03, HBA 7, HBD 1, PSA 64.85, QED 0.33
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3cc(Cl)ccc3nc21
InChIKey: UUCUQQSPAIGSDY-RGEXLXHISA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to human partial length JNK3 (V28 to Q422 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 281.7, ALogP 3.49, HBA 4, HBD 1, PSA 58.37, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)C(C)C)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IQGGVIOSOCCZIS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.51, ALogP 0.94, HBA 8, HBD 1, PSA 122.43, QED 0.65
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: JTTBYCVBUXQDTE-FYNQYJCTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1665.93
Compound (SMILES): S=C1Sc2cccc(I)c2C2=NCCN12
InChIKey: SOAMZCWXCKKAIA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.22, ALogP 2.74, HBA 3, HBD 0, PSA 15.6, QED 0.53
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CNc3ncc(C(=O)NO)cn3)c2c(=O)n1-c1ccccc1
InChIKey: NCOIJALGOSHQII-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 564.57, ALogP 1.91, HBA 14, HBD 6, PSA 235.67, QED 0.12
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)noc1C
InChIKey: SVVALUIHWTUZCG-PZUNEJSGSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 785.76, ALogP 2.68, HBA 13, HBD 6, PSA 294.21, QED 0.03
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: NLWFTNQISOBUDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.43, ALogP 4.47, HBA 4, HBD 3, PSA 70.42, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: OAYYCGPQXYNGPO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 418.4, ALogP 5.31, HBA 4, HBD 1, PSA 72.2, QED 0.49
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: XENLAROFFQMWEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.66, ALogP 4.12, HBA 7, HBD 1, PSA 77.59, QED 0.44
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
InChIKey: UAFYSVAOAUUNBN-PXYINDEMSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 422.32, ALogP 1.71, HBA 6, HBD 3, PSA 94.2, QED 0.64
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: RHQRCRUVWINNAJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.55, ALogP 3.38, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): O=C(c1cc[nH]n1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: GAEYWYAKLLSDJH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.41, ALogP 2.22, HBA 4, HBD 1, PSA 81.66, QED 0.92
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PINSHMBDYVQSGK-DKQBRMHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1851.15
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: HNGWBCPNEWJHHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 430.94, ALogP 2.35, HBA 5, HBD 2, PSA 123.4, QED 0.65
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
InChIKey: VIMJTXGSLFCMHW-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFNalpha-induced STAT1 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.44, ALogP 2.26, HBA 8, HBD 3, PSA 125.97, QED 0.56
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3ccccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: OIJRUNSYNMNOEK-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluorescence polarization immuno assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.99, ALogP 3.01, HBA 9, HBD 3, PSA 106.51, QED 0.48