lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(C2CCCC2)c2ccc(NCc3ccc(F)cn3)cc2n(CC2CCCC2)c1=O
InChIKey: ZACDRXGBWRHLCR-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (181 to 506 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.55, ALogP 5.87, HBA 5, HBD 1, PSA 70.71, QED 0.52
Compound (SMILES): Cn1ncc2c(Nc3cccc(C(F)(F)F)c3)nc(NCC3(N)CC3)nc21
InChIKey: FYBJXSGHEHFLIY-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 377.37, ALogP 3.03, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): CCCOC(=O)c1sc(NC(=O)C[C@H](CCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)NC(=O)c2cccc(-c3noc(C)n3)c2)nc1C
InChIKey: OKRADMZDWCYHHR-KDXMTYKHSA-O
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1140.4
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1
InChIKey: YNKHVNYLFHHTSJ-FIBGUPNXSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.38, ALogP 3.87, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Cl)cc(Br)c1
InChIKey: FRLLBJFWKYRHBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.68, ALogP 3.72, HBA 7, HBD 2, PSA 111.86, QED 0.49
Compound (SMILES): C[C@@H]1CC2(C=Cc3ccc(Cl)cc3O2)CCN1
InChIKey: WWQAFRGVJVUFFT-IAPIXIRKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 949.8 nM (pChEMBL 6.019999980926514)
Descriptors: MW 249.74, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NC(=O)c4cc(F)c(Cl)c(F)c4)CC3)c2n1
InChIKey: VINPUJZJRCEBET-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 460.91, ALogP 4.01, HBA 5, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)C[C@@H]1Nc1nccc(-c2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: FVONQZQMUHLATI-VNUOQHPPSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 600.73, ALogP 5.09, HBA 8, HBD 2, PSA 107.76, QED 0.23
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: KREJTXVIQBJJQB-RNLGNXJRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 543.56, ALogP 2.41, HBA 11, HBD 3, PSA 149.24, QED 0.3
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC(N)c3ccccn3)nc21
InChIKey: YFACZQSKWNVRIM-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 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.42, ALogP 3.63, HBA 8, HBD 3, PSA 106.57, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: UGISTPKBCRPMAL-GFCCVEGCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 422.49, ALogP 1.2, HBA 7, HBD 3, PSA 143.49, QED 0.37
Compound (SMILES): COc1ccc(OCc2c(C)noc2C)c(C(=O)Nc2ccccc2OC)c1
InChIKey: GMWJOSLAOUWTEZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.42, ALogP 4.14, HBA 6, HBD 1, PSA 82.82, QED 0.66
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2[nH]ccc2c1
InChIKey: KYJFWJBSBHKSNV-ATVHPVEESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.31, HBA 3, HBD 3, PSA 69.28, QED 0.59
Compound (SMILES): CCc1ncc(-c2ccccn2)c(C2CCN(CC(=O)N3CCOCC3)CC2)n1
InChIKey: QJXDUKHNEBJWEZ-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 395.51, ALogP 2.14, HBA 6, HBD 0, PSA 71.45, QED 0.77
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCC2=O
InChIKey: VWUCWUANPHKMES-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.56, ALogP 4.29, HBA 8, HBD 2, PSA 113.94, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: QCLSDRFPXNGKKS-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.43, ALogP 4.18, HBA 7, HBD 2, PSA 93.96, QED 0.49
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: HXCYSCKCGWJAGU-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.4, ALogP 4.1, HBA 8, HBD 2, PSA 134.13, QED 0.35
Compound (SMILES): c1cncc(-c2noc(-c3ccsc3)n2)c1
InChIKey: NEMJBUKRZVAVAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha in human A498 cells assessed as transcriptional activation incubated for 72 hrs under hypoxic condition by luciferase assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 229.26, ALogP 2.86, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): C#CCN(C)CCCOc1cc(NS(C)(=O)=O)c(Cl)cc1Cl
InChIKey: AMQROUIFQOFNOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells
Measurement: IC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 365.28, ALogP 2.7, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): CCCn1c(NC(=O)c2cc(C)nn2C)nc2cc(C(N)=O)cc(OC3COC3)c21
InChIKey: YUIRNECGYADBEK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Competitive inhibition of 5-FAM labelled diABZI binding to recombinant 6-his tagged mouse STING C-terminal domain (144 to 378 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 412.45, ALogP 1.62, HBA 8, HBD 2, PSA 126.29, QED 0.61
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(CC(F)F)CC3)C2)cn(C)c1=O
InChIKey: NGIQGBOWHHETPK-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.62, ALogP 3.93, HBA 6, HBD 0, PSA 63.37, QED 0.5
Compound (SMILES): COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2.[Na+]
InChIKey: LDMRGIYMIDBUNG-PYTAYNTFSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.54, ALogP 7.01, HBA 5, HBD 1, PSA 64.99, QED 0.47
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(Cc4ccccc4)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: QHEIMJONTDDZIV-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 511.63, ALogP 5.07, HBA 7, HBD 1, PSA 113.6, QED 0.33
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccn2)CC1)c1n[nH]c2ccccc12
InChIKey: UFUHLGWYZKBMBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells membrane incubated for 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 378.48, ALogP 2.29, HBA 5, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): CC[C@@H](N)CNc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: DMOSFNSALMRPDN-CYBMUJFWSA-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 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 373.89, ALogP 3.09, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4ccccc4C3)cc2)[C@H]1NC(C)=O
InChIKey: JPXBXQYUGFIITR-ZGIBFIJWSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 505.66, ALogP 4.2, HBA 5, HBD 3, PSA 90.9, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NIQIGNHEHFIPGG-ZIQFBCGOSA-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 351.4, ALogP -1.77, HBA 8, HBD 5, PSA 150.31, QED 0.43
Compound (SMILES): COC(=O)[C@H](N)Cc1ccc(OC[C@@H](O)CNCC2COc3ccccc3O2)cc1
InChIKey: OZDNSEXMSBSOOY-DDPXNHEPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 0.9, HBA 8, HBD 3, PSA 112.27, QED 0.49
Compound (SMILES): Nc1nnc(-c2ccco2)cc1N1CCCCC1
InChIKey: CYIOSXQKVMNEBD-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccccc3Cl)C2)nc1
InChIKey: OFLLPDPQISYRJB-LLVKDONJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 395.87, ALogP 1.78, HBA 5, HBD 3, PSA 117.42, QED 0.73
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: LRPOHOOPSDHHPW-JYRVWZFOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 2.16, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1-c1cncnc1
InChIKey: SQGLQEOOUCUBAX-SNAWJCMRSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.76, ALogP 5.16, HBA 9, HBD 1, PSA 124.76, QED 0.26
Compound (SMILES): CCN(C)C(=O)Oc1cccc2c(CN(C)CCC3CCCCCC3)c[nH]c12
InChIKey: ONFFSANHYPZSAW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6816 nM (pChEMBL 5.170000076293945)
Descriptors: MW 385.55, ALogP 5.41, HBA 3, HBD 1, PSA 48.57, QED 0.65
Compound (SMILES): Cc1cccc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)c1
InChIKey: NRJXHGKKRZJQSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of human recombinant KDM4A assessed as decarboxylation of [1-14C] alphaKG at pH 7.4 using H3K9me3 as substrates incubated for 1 hr
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 360.37, ALogP 3.84, HBA 5, HBD 2, PSA 111.28, QED 0.67
Compound (SMILES): Oc1ccc(-c2cccc3c2SC2C=CC=CC2S3)cc1O
InChIKey: WTSKVBMAJYCVQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL cells using arachidonic acid as substrate preincubated with compound for 15 mins followed by A23187 and substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.44, ALogP 4.83, HBA 4, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): COc1cccc(CC2NC(=O)CN(C)C2=O)c1I
InChIKey: NQZPINOEOHTCPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.18, ALogP 0.8, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cn1ncc2c(NC3CC(C#N)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: DGEFGEPZTIJBRO-PXCJXSSVSA-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 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.44, ALogP 2.19, HBA 8, HBD 3, PSA 117.47, QED 0.61
Compound (SMILES): CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCOC)c4)ccc32)cc1OC
InChIKey: WWTRFWLRGARRAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 449.51, ALogP 3.3, HBA 8, HBD 1, PSA 92.43, QED 0.42
Compound (SMILES): O=C1NC(NCc2cccnc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CEWIXDGUKGVYDQ-NSIKDUERSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
InChIKey: XSXPSRVXNRUBAO-HSNGWMLHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 740.71, ALogP 6.49, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Clc1ccc2c(c1)sc1nncn12
InChIKey: HBTRVOWZNDAHAF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal MBP tagged/C-terminal TNKS2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 209.66, ALogP 2.6, HBA 4, HBD 0, PSA 30.19, QED 0.57
Compound (SMILES): COc1cc(-c2nc3ccccc3c3nc4ccccn4c23)cc(OC)c1OC
InChIKey: XAYLYDCVXNGOTL-UHFFFAOYSA-N
Target: DNA topoisomerase I (SINGLE PROTEIN), Leishmania donovani (strain BPK282A1)
UniProt: E9BRC0
Assay: Inhibition of recombinant Top1 in Leishmania donovani Ag83 whole cell extract assessed as relaxation of supercoiled pBluescript SK(+) DNA measured by agarose gel electrophoresis analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 385.42, ALogP 4.73, HBA 6, HBD 0, PSA 57.88, QED 0.45
Compound (SMILES): CN1CCc2cc(Cl)c(Nc3nc(Nc4ccccc4S(=O)(=O)N(C)C)c4c(-c5cccnc5)c[nH]c4n3)cc2C1
InChIKey: GKZGOGAZTUZSML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-human CD3 stimulated human Jurkat T cells assessed as inhibition of SLP76 phosphorylation preincubated for 10 mins followed by anti-human CD3 stimulation and measured after 60 mins by Western blot analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 589.13, ALogP 5.4, HBA 8, HBD 3, PSA 119.14, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCC(=O)NO)nc(-c2cccnc2)n1
InChIKey: KUTWXARHYVRPGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 2.09, HBA 7, HBD 3, PSA 103.27, QED 0.44
Compound (SMILES): COc1ccccc1COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)C[C@H]1c1ccc(Cl)nc1
InChIKey: AARPMDPNSORGBN-PMACEKPBSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 470.95, ALogP 4.26, HBA 6, HBD 0, PSA 77.96, QED 0.44
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)C1CCCCC1
InChIKey: LALRULPGQVWUTD-CMDGGOBGSA-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 521.62, ALogP 3.17, HBA 8, HBD 3, PSA 146.16, QED 0.35
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NCc4ccc(F)cc4)cc23)c1
InChIKey: LYGJWKDBGBTLQX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 2332 nM (pChEMBL 5.630000114440918)
Descriptors: MW 348.38, ALogP 4.38, HBA 4, HBD 2, PSA 62.83, QED 0.56
Compound (SMILES): O=C1CCN(c2ccccc2)C(=O)N1
InChIKey: IYBINJWRHRKLTJ-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 190.2, ALogP 1.13, HBA 2, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): CSc1nc(O)c(C(=O)Nc2ccc(-c3cnn[nH]3)cn2)c(=O)[nH]1
InChIKey: FBGNSLBNIOMXSN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) assessed as decrease in uric acid level
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 345.34, ALogP 0.63, HBA 8, HBD 4, PSA 149.54, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: IHCYCUFHJCZBJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 3.84 nM (pChEMBL 8.420000076293945)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): Cc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: PWURQDBQWJRRNW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.4, ALogP 1.61, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: KZJIIZNQQZNUKU-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.82, ALogP 3.08, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): Cc1cc(-c2cc3c4c(c2)n(Cc2ccccc2)c(=O)n4CCO3)cn(C)c1=O
InChIKey: QTVSDAUHDJBCAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from BRD4-BD2 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 387.44, ALogP 2.92, HBA 6, HBD 0, PSA 58.16, QED 0.54
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCCc3ccc4c(c3)OCO4)cc2O1
InChIKey: XKRWTGUZQTWXFX-MRXNPFEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.47, ALogP 2.73, HBA 7, HBD 2, PSA 86.25, QED 0.64
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: BVQMSPDEHVTJLZ-JPLXVROMSA-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 460.45, ALogP -2.05, HBA 12, HBD 6, PSA 216.66, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIKey: MKQUHBZRXFFTEF-RUDMXATFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage clamp method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.3, ALogP 2.85, HBA 4, HBD 0, PSA 62.74, QED 0.7
Compound (SMILES): Cc1nc2cc(-c3cc[nH]n3)c(NC(=O)c3cccc(C(F)(F)F)n3)cc2n1C
InChIKey: XYHNIXWLZJJZRG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.36, ALogP 3.94, HBA 5, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(N[C@@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: IOYNOFSUGVAHJZ-UNTBIKODSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 376.89, ALogP 4.67, HBA 4, HBD 2, PSA 41.88, QED 0.54
Compound (SMILES): CN(C)C(=O)C(NC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1)c1cccc(C(F)(F)F)c1
InChIKey: NGIZORIGKBKMTP-UHFFFAOYSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.44, ALogP 5.95, HBA 2, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): CS(=O)(=O)c1sc(-c2cc(F)cc(Cl)c2)c2c1[C@H](O)[C@@H](F)C2
InChIKey: RBKUARNZLBUCAG-CMPLNLGQSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed as decrease in VEGF production incubated for 48 hrs by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.82, ALogP 3.54, HBA 4, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): C[C@H]1CCCN1Cc1cc2cnc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1
InChIKey: QRYISIPABXJVOQ-AWEZNQCLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to 3xFLAG-HA-tagged wild-type human ENL YEATS domain assessed as dissociation constant by ITC titration assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.48, ALogP 3.69, HBA 5, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3cccs3)n([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: PESFGYYNBLHZAJ-CBLJQSSYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 429.57, ALogP 3.11, HBA 9, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccc(OC)cc2)cc1.[I-]
InChIKey: QITDBDJANGZFJR-HRNDJLQDSA-M
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 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 354.51, ALogP 5.12, HBA 2, HBD 0, PSA 18.46, QED 0.44
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BMPSOKZAIFFMLK-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal GST-tagged PARP1 (2 to 1014 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.47, ALogP 1.68, HBA 8, HBD 2, PSA 110.35, QED 0.54
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C[C@H]2NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC2=O)cc1
InChIKey: FXYDXLJEJBXFBD-JAUZHHQJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of vascular cell adhesion molecule 1-induced cell adhesion pre-incubated for 30 mins followed by 30 mins incubation in vascular cell adhesion molecule 1 coated wells by fluorescence plate reader assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 737.81, ALogP 1.27, HBA 8, HBD 9, PSA 261.23, QED 0.17
Compound (SMILES): C=CC(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: FVOUSDVMDFBSSZ-HTAPYJJXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 2, PSA 99.69, QED 0.53
Compound (SMILES): COCCN(C)c1ccc(-c2cc(C(=O)O)nc3c2c(C2CCC2)nn3-c2ccccc2)cn1
InChIKey: LWCJLJUCPQVMJV-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 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 457.53, ALogP 4.53, HBA 7, HBD 1, PSA 93.37, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)CCO3)C(=O)N1
InChIKey: JNTIINGGIOJIMW-CCAPLTMGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 343.43, ALogP 2.1, HBA 5, HBD 2, PSA 71.95, QED 0.78
Compound (SMILES): CCOC(=O)COc1ccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)nc1
InChIKey: SEYRFWCGCDMTOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues)(unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 30 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 441.88, ALogP 3.66, HBA 8, HBD 3, PSA 128.46, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: GZCWHTFSDRFJHZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 537.71, ALogP 2.73, HBA 9, HBD 2, PSA 117.86, QED 0.46
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(Cl)c1
InChIKey: ISWXMZDQBRILME-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 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 568.03, ALogP 3.89, HBA 9, HBD 3, PSA 155.39, QED 0.23
Compound (SMILES): C/C(C(=O)O)=C(/C)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: PWYJYZRHWUKWOZ-BUHFOSPRSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at full length human RXR beta expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.36, ALogP 4.89, HBA 3, HBD 1, PSA 63.33, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3c(F)cc(F)cc3Br)C2)nc1
InChIKey: FIFHTBRNDHDQRL-SNVBAGLBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 446.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.3, ALogP 2.17, HBA 5, HBD 3, PSA 117.42, QED 0.63
Compound (SMILES): Cc1nnc(-c2ccc(-c3c(F)cc(F)c4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)cc2)o1
InChIKey: CJTHFXREMNVLPK-OAQYLSRUSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 439.46, ALogP 4.5, HBA 5, HBD 1, PSA 79.46, QED 0.63
Compound (SMILES): CN1CCN(c2nc(N)nc(CCC[Se]Cc3ccccc3)n2)CC1
InChIKey: HPVLKKJXKKJFTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 405.41
Compound (SMILES): CN1CCC(NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: FEAJNCPPXMPQES-GRXQJBFDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 456.51, ALogP -0.76, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): O=C(NC1CCCNCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: KVXSQZZAGHGMFE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.56, ALogP 4.59, HBA 7, HBD 3, PSA 97.4, QED 0.47
Compound (SMILES): Cc1[nH]c(=O)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C(C)C)c2c1CCCC2
InChIKey: ZMNRYWUWLJMKBM-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 523.64, ALogP 4.87, HBA 5, HBD 3, PSA 104.68, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)NS(=O)(=O)C2CC2)cc1
InChIKey: IFQCTEUJHFYESR-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 534.56, ALogP 4.96, HBA 5, HBD 2, PSA 105.33, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CNC1=O
InChIKey: WTTWGJPVLDQEOW-CRNKYVSFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [I125] NDP-alpha-MSH from human MC3R stably overexpressing in HEK293 cells in presence of [I125] labeled NDP-alpha-MSH treated for 40 mins measured by microbeta 2 microplate counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 765.8, ALogP 0.79, HBA 7, HBD 10, PSA 251.87, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nc2ccccc2s1
InChIKey: QOEQUVLKYYPFDY-AWEZNQCLSA-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 359.48, ALogP 3.75, HBA 5, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): [O-][n+]1cc(O)cc(CCCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: PBTZSYYQLNLMLB-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 = 0.01862 nM (pChEMBL 10.729999542236328)
Descriptors: MW 331.72, ALogP 3.87, HBA 2, HBD 1, PSA 47.17, QED 0.68
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)c1ccc(-c2nccs2)cc1
InChIKey: FXSGEOMFUMJYFF-KYJUHHDHSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 827.84, ALogP 6.23, HBA 8, HBD 3, PSA 160.45, QED 0.12
Compound (SMILES): CNc1nc(Cl)nc2c1nc(-c1cccs1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: PYSUNPAOADKPGK-CIQYLNAISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of I-AB-MEC from human A3AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by gamma counter analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 383.89, ALogP 2.22, HBA 9, HBD 3, PSA 96.09, QED 0.6
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2cccc(F)n2)CC1)c1c(F)cccc1Cl
InChIKey: LURNGYIXKFSOLN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Inhibition of mouse P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 528.96, ALogP 5.42, HBA 6, HBD 1, PSA 67.35, QED 0.31
Compound (SMILES): C[C@H]1COc2cn([C@@H](CC3CCCCO3)C(=O)Nc3ccc(C(N)=O)cc3)c(=O)cc2-c2c(ccc(Cl)c2F)C1
InChIKey: XSQAIMYMMFHVBE-JMBMXREFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 568.05, ALogP 5.12, HBA 6, HBD 2, PSA 112.65, QED 0.43
Compound (SMILES): N#Cc1sc(-c2ccc(C(=O)O)c(O)c2)c2c1OCC2
InChIKey: LXIYQNKIZWYBSD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin) using xanthine as substrate assessed as decrease in uric acid level by spectrophotometric analysis
Measurement: IC50 = 45450 nM (pChEMBL 4.340000152587891)
Descriptors: MW 287.3, ALogP 2.63, HBA 5, HBD 2, PSA 90.55, QED 0.89
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1cn(C)nc1-2
InChIKey: VTYPBYVBXKSULS-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 431.5, ALogP 3.51, HBA 8, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H]([C@](C)(O)CNCCCCc2ccccc2)[C@@H](O)C1
InChIKey: UGJMLKYDYHMDDP-RSPOEFSDSA-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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#CC(F)(F)F)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: HBEBWEDMRCKFAH-FHULIHMCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of hexa-His tagged SARS-COV2 main protease expressed in Escherichia coli using Dabcyl-KTSAVLQISGFRKM-E(Edans)-NH2 as substrate measured after 1 hr by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 566.54, ALogP 2.14, HBA 4, HBD 3, PSA 107.61, QED 0.34
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4cccc(C(=O)Nc5ccc(CNC[C@@H]6CCC(=O)N6)cn5)c4Cl)cccc32)c(Cl)cc1CNC[C@@H]1CCC(=O)N1
InChIKey: OAIVRAFLXRHGNX-CAHKVJEUSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to RED-NHS dye labeled human PDL1 incubated for 10 mins away from light by microscale thermophoresis analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 758.71, ALogP 5.51, HBA 9, HBD 5, PSA 155.6, QED 0.11
Compound (SMILES): COc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1coc(C2CCOCC2)n1
InChIKey: LKXQEHYYVXRDJC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 469.5, ALogP 2.04, HBA 9, HBD 1, PSA 120.95, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3ccccc3F)C(=O)NC1=O)cn2CCCn1ccnc1
InChIKey: JSWBYFGGCZBLFT-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 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.47, ALogP 3.94, HBA 5, HBD 1, PSA 68.92, QED 0.47
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(Cc1ccccc1)C(C)=O
InChIKey: XPJQJNWUVHXLGE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.36, ALogP 2.55, HBA 5, HBD 1, PSA 84.94, QED 0.4
Compound (SMILES): CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)s2)CC1
InChIKey: CYNIDTSIZUJCPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 621.81, ALogP 5.43, HBA 9, HBD 1, PSA 94.56, QED 0.28
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCNCC3)C2)cn(C)c1=O
InChIKey: NDHBCZZIBHQCIE-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.58, ALogP 2.95, HBA 6, HBD 1, PSA 72.16, QED 0.67