lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
InChIKey: JLVRTMBMCWYGAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incubated for 45 mins in the presence of deoxy-oligonucleotide by microplate reader method relative to control
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 634.67, ALogP 4.9, HBA 6, HBD 3, PSA 136.73, QED 0.23
Compound (SMILES): C(=C/c1ccc(OCC[n+]2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: ZFHLCSHBCIALQM-RRABGKBLSA-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 SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 302.4, ALogP 4.22, HBA 1, HBD 0, PSA 13.11, QED 0.49
Compound (SMILES): O=S1(=O)CCN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccc2C(F)(F)F)CC1
InChIKey: VWGSLKRRIBYCTD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 577.63, ALogP 5.3, HBA 9, HBD 1, PSA 98.58, QED 0.4
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)CC2(C)C
InChIKey: KNZDAKGKHOKBGC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 324.33, ALogP 2.86, HBA 5, HBD 1, PSA 84.58, QED 0.75
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3CCc1ccccc1
InChIKey: CRYUBDGKQXUYAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 294.37, ALogP 4.13, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): Cc1cccc(/C=C/CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: COBJJPLMZGZTJT-YUWJMLATSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 497.56, ALogP 0.15, HBA 11, HBD 5, PSA 185.87, QED 0.26
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)ccc21
InChIKey: YQKJJXIYGAOKHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.55, ALogP 4.78, HBA 5, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: NGDPACDRPJONFF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 386.42, ALogP 1.94, HBA 6, HBD 2, PSA 101.36, QED 0.49
Compound (SMILES): COc1ccc(CNC(=O)c2nn(-c3ccc(Cl)cc3)c(=O)c3ccccc23)cc1
InChIKey: ZJXKFIKNZPBXPT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 24280 nM (pChEMBL 4.619999885559082)
Descriptors: MW 419.87, ALogP 3.98, HBA 5, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1ccccc1
InChIKey: JPZJRCXPCGZJCY-UQBKYUINSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 638.77, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)CCc4cn(Cc5ccc(OC(F)(F)F)cc5)nn4)s3)CC2)s1
InChIKey: SHXZETKUBBBJGC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 17.08 nM (pChEMBL 7.769999980926514)
Descriptors: MW 713.77, ALogP 4.76, HBA 14, HBD 3, PSA 164.97, QED 0.15
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Cl)cc1
InChIKey: XMFIVDLKCOEUTJ-MFDNGWNGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1033.58
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1C#C[Si](C)(c1ccccc1)c1ccccc1
InChIKey: BJFBLDLNIQFERR-MOHJPFBDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 471.68
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3cc(Cl)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2Cl)c2ccccc21
InChIKey: NEVDBLDTOAJSBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR 19 del/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 658.66, ALogP 5.57, HBA 10, HBD 1, PSA 95.83, QED 0.26
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl
InChIKey: HPGDTNNYHWPLIB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 1 hr and measured by mobility shift assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 493.96, ALogP 3.35, HBA 8, HBD 5, PSA 139.96, QED 0.25
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCN=C=S)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: ZIVYRMVELAOBQR-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 413.58, ALogP 5.71, HBA 5, HBD 1, PSA 58.89, QED 0.37
Compound (SMILES): CCCCCC[Si](C)(C)c1cc(O)c(C2CCCCC2)c(O)c1
InChIKey: DNHXVCKBHICDJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 17.72 nM (pChEMBL 7.75)
Descriptors: MW 334.58
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMLABQYMRILRFD-ZCNNSNEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 483.57, ALogP -0.78, HBA 6, HBD 8, PSA 209.44, QED 0.1
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4cccc5[nH]ncc45)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: OWAQJOOKDNMZHP-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 620.8, ALogP 5.23, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccccc4)cc23)cc(OC)c1
InChIKey: SIZIRUSXNIUVQH-CMDGGOBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.45, ALogP 6.39, HBA 5, HBD 0, PSA 61.81, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)C(C)(C)C)/C(F)=C/[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CPMWHUSFYMFQBJ-FUSPQCTPSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of human DPP3 using Arg-Arg-2-naphthylamide as substrate assessed as reduction in release of 2-naphthylamine preincubated for 10 mins followed by substrate addition and measured for 30 mins by fluorescence based analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 675.85, ALogP 4.89, HBA 5, HBD 5, PSA 157.62, QED 0.17
Compound (SMILES): O=C(c1cc(O)ccc1F)N1CCC(Cc2cccc(Oc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: UTKJTDGFBXHMDW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Competitive inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate assessed as inhibition constant by Michaelis-Menten analysis
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 474.45, ALogP 5.83, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)cc1
InChIKey: XEBZUHXFMIFGEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.57, ALogP 4.14, HBA 5, HBD 3, PSA 112.66, QED 0.28
Compound (SMILES): CN1CCN(CCC(=O)Nc2n[nH]c3ncccc23)CC1
InChIKey: HRBPSWQZOHNNRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 288.36, ALogP 0.53, HBA 5, HBD 2, PSA 77.15, QED 0.86
Compound (SMILES): COc1cc(OCc2cccc3ccccc23)ccc1C(N)=O
InChIKey: ZTTIANLXFZUBAM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.35, ALogP 3.53, HBA 3, HBD 1, PSA 61.55, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2COC(=O)N2c2cc(C(F)(F)F)cc(C)n2)c1
InChIKey: DMAHYDVJLKORJN-HNNXBMFYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.37, ALogP 3.71, HBA 4, HBD 0, PSA 62.74, QED 0.8
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1
InChIKey: RKUXMYUMMSWVGH-CPSHHHPTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 536.6, ALogP 4.81, HBA 10, HBD 3, PSA 129.8, QED 0.2
Compound (SMILES): COc1ccc2cc(/C=N/Nc3nc(-c4ccccc4)c(C)s3)ccc2c1
InChIKey: KVBOPEKHWPNPCC-OEAKJJBVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.48, ALogP 5.73, HBA 5, HBD 1, PSA 46.51, QED 0.36
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccc([18F])cc3F)cs2)c1
InChIKey: HSAIDXNOFNJTBF-GKTGUEEDSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to RAGE (unknown origin) assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 304.32, ALogP 4.54, HBA 4, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COc1ccc(-c2cn3ccc(NCCCN4CCOCC4)cc3n2)cc1
InChIKey: OASATYCZTVFPMZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.47, ALogP 3.14, HBA 6, HBD 1, PSA 51.03, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(Cc1ccno1)C2=O
InChIKey: MZDDWNYMFDVWOJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.43, ALogP 3.95, HBA 7, HBD 0, PSA 94.49, QED 0.45
Compound (SMILES): C/C=C/C(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: XFIPMVYSOXKTBG-XVNBXDOJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 453.55, ALogP 5.05, HBA 6, HBD 3, PSA 92.07, QED 0.36
Compound (SMILES): C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc(F)c4O)c(Cl)cc32)C1
InChIKey: HVEKXRMWESNOSE-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate preincubated for 2 hrs and measured after 2 hrs in presence of SOS1-GppNHp mixture by BODIPY fluorescence based PHERAstar plate reader analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 600, ALogP 4.41, HBA 8, HBD 1, PSA 110.32, QED 0.26
Compound (SMILES): O=C(c1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)ccn1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: XODFMRAMKZURSS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): O=C(Nc1n[nH]c2cc(Br)ccc12)C(F)(F)Br
InChIKey: FBWBZOQXCBOMKW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to human DYRK1A (127 to 485 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.96, ALogP 3.25, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C(C)(C)C)nc3ccccc32)cc1
InChIKey: RRABJIYRVPNLRD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 561.75, ALogP 7.22, HBA 6, HBD 1, PSA 90.29, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCc4cccc(C(F)(F)F)c4)o3)cc2)cc1
InChIKey: AAUGLQFAOIBQKS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate measured after 30 mins by spectrofluorometer analysis
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 505.54, ALogP 6.16, HBA 6, HBD 1, PSA 85.09, QED 0.3
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: XPFDOFVAQGWTDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 642.65, ALogP 6.42, HBA 8, HBD 2, PSA 120, QED 0.18
Compound (SMILES): COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)ccc1Nc1ncc2c(C)cc(=O)n(-c3cccc(NC(=O)C(C)(C)C)c3)c2n1
InChIKey: MFDLIDHYVQOXIS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Induction of AKT1 degradation in human NCI-H1975 cells assessed as reduction in AKT1 protein level incubated for 24 hrs under serum free medium by Western blot analysis
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 901.25, ALogP 10.57, HBA 10, HBD 3, PSA 133.72, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: MMZIIPHPCANRDN-RVMCJEEFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant by calorimetric analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 928.93, ALogP -5.63, HBA 16, HBD 14, PSA 428.61, QED 0.09
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1
InChIKey: RXJZMHNXYNHRAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.46, ALogP 5.31, HBA 7, HBD 2, PSA 120.64, QED 0.45
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCN(C)C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
InChIKey: SKWVOLGLSLLIKP-HDRCEPDYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in presence of NAD+ by ELISA
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 611.67, ALogP 4.81, HBA 7, HBD 1, PSA 118.66, QED 0.29
Compound (SMILES): COCNC(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HSRCXKYPWMKWLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 318.38, ALogP 0.74, HBA 6, HBD 2, PSA 86.38, QED 0.79
Compound (SMILES): CCCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: SWJIJEHBWVAUTG-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.48, ALogP 4.86, HBA 6, HBD 1, PSA 86.73, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nsc(Nc3ncccc3N(C)C)n2)nc1
InChIKey: NYDIIINCGJYCSI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 356.46, ALogP 3.59, HBA 8, HBD 1, PSA 76.06, QED 0.72
Compound (SMILES): O=C(/C=C/C1CCN(Cc2cccc(Cl)c2)CC1)NO
InChIKey: BZDBEVIQFLLLRU-SNAWJCMRSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.78, ALogP 2.61, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChIKey: XZINBWWCZGRBRS-BUVKJZGLSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1179.08
Compound (SMILES): CCOc1ccc(C(=O)Oc2cncc(C3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YATAHYDXXBQJPC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 402.49, ALogP 5.08, HBA 5, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): COc1ccccc1Nc1ncnc(-c2cccnc2Nc2c(Cl)c(OC)cc(OC)c2Cl)n1
InChIKey: OGFQHLWYWJVFDH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 275.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 499.36, ALogP 5.75, HBA 9, HBD 2, PSA 103.31, QED 0.31
Compound (SMILES): N#Cc1ccc(Nc2cnccc2SCc2cccc(C(=O)[O-])c2)c2ccccc12.[Na+]
InChIKey: WZFNHEHWPQQUBF-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 411.49, ALogP 5.84, HBA 5, HBD 2, PSA 86.01, QED 0.39
Compound (SMILES): CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@H](n2ccc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: WXRGFPHDRFQODR-HZLPDVBGSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (unknown origin)-mediated H3K79 methylation
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.68, ALogP 2.85, HBA 9, HBD 5, PSA 150.79, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: POOYWDOOHWPQCU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 258.31, ALogP 2.34, HBA 6, HBD 1, PSA 73.92, QED 0.76
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)nc3)ccn2)cn1
InChIKey: OMVAYCDDPIHBDR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 446.44, ALogP 3.7, HBA 7, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: AIJFSOPJUPPZAC-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 554.63, ALogP 3.08, HBA 6, HBD 1, PSA 109.64, QED 0.5
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(CO)CC3)cc2)ncc1Cl
InChIKey: AJAYJCWJMWXAAS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.2131 nM (pChEMBL 9.670000076293945)
Descriptors: MW 530.09, ALogP 5, HBA 8, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZUGDLQNHMJHQU-FLVZEYGMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 529, ALogP 2.52, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(O)c(F)c4)cc3c2n1C1CCN(C)CC1
InChIKey: BDQFHBBRZXUCHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using Kinase/Tyr 6 peptide as substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.46, ALogP 4.67, HBA 5, HBD 1, PSA 54.18, QED 0.54
Compound (SMILES): COc1cccc2c1Sc1cc(F)ccc1C=C2OP(=O)([O-])OC1=Cc2ccc(F)cc2Sc2c(OC)cccc21.[Na+]
InChIKey: PKYWONDAMOWJEC-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 9.36 nM (pChEMBL 8.029999732971191)
Descriptors: MW 610.6, ALogP 8.74, HBA 7, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCC(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: GOYYZWVHKVWBGY-OXQOHEQNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.02, ALogP 4.06, HBA 5, HBD 2, PSA 87.22, QED 0.67
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: RVLAHZAHALVQKF-IDGBQWIPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 458.93, ALogP 1.01, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1C(C(=O)NC(Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12)N1CCOCCOCCNC(=O)CC(C)(C)CC1=O
InChIKey: DQGVNOAYQGECND-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity at His tagged human IL-17A expressed in Escherichia coli BL21-(DE3) assessed as dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 804.78, ALogP 4.86, HBA 7, HBD 4, PSA 151.09, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C/C=C(\F)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: UJVAKTSNKRZVJI-XRELOVPQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell membrane measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 657.79, ALogP 3.78, HBA 6, HBD 4, PSA 145.07, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)C(C)C
InChIKey: WSRPKCPSNWDWPM-WNYXTRFZSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Inhibition of CAL PDZ domain (unknown origin) assessed as inhibition constant by fluorescence polarization competition assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 829.96, ALogP -2.05, HBA 10, HBD 13, PSA 352.91, QED 0.03
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)Nc4ccc(OC(F)(F)F)cc4)cc3F)c2cc1OC
InChIKey: WFNVTJCVJVYLOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.53, ALogP 6.81, HBA 9, HBD 2, PSA 108.76, QED 0.18
Compound (SMILES): CC(=O)OCc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: XNYJXVFPFCWMAB-SIBVEZHUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 476.58, ALogP 4.18, HBA 7, HBD 1, PSA 95.34, QED 0.42
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(OCC3CCCN3C)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc13)C2
InChIKey: ZWYLFPJRBWHHFO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 573.08, ALogP 5.61, HBA 8, HBD 1, PSA 87.99, QED 0.28
Compound (SMILES): COc1cccc(F)c1-n1cc2c(-c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cc1=O
InChIKey: MJOMTQMYUKPQBG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (1 to 346 residues) (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki <= 100 nM (pChEMBL 7)
Descriptors: MW 433.49, ALogP 3.28, HBA 6, HBD 1, PSA 66.39, QED 0.54
Compound (SMILES): COc1cccc2nc(N3CCCN(C)CC3)cc(NC3CCN(C)CC3)c12
InChIKey: INQOWGGAXUMWPU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.54, ALogP 2.89, HBA 6, HBD 1, PSA 43.87, QED 0.88
Compound (SMILES): COc1cccc(OCC(F)(F)F)c1C#N
InChIKey: FGPIHUUPWYOKIW-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 231.17, ALogP 2.51, HBA 3, HBD 0, PSA 42.25, QED 0.8
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(NC(CO)Cc3ccccc3)nc(N3CCOCC3)n2)cn1
InChIKey: WEUTVUGITJRHGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 6185 nM (pChEMBL 5.210000038146973)
Descriptors: MW 474.49, ALogP 2.99, HBA 8, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)cc2O)cc1
InChIKey: KSALWGFSNCHYIR-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 418.45, ALogP 1.7, HBA 6, HBD 3, PSA 113.32, QED 0.54
Compound (SMILES): Cc1c(C#Cc2ccc(CN3CCC(CO)CC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
InChIKey: XGCQKFFIRIFVIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 681.81, ALogP 6.2, HBA 9, HBD 2, PSA 101.1, QED 0.19
Compound (SMILES): OC[C@@H]1Cc2cc(Cl)c(Cl)cc2[C@H](c2ccccc2)N1
InChIKey: UMPDXXPXOFNXDB-LRDDRELGSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells assessed as increase in relative fluorescence unit measured for 2 mins by FLIPR based membrane potential assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.21, ALogP 3.59, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): COc1ccc(CNC2=NS(=O)(=O)c3cc(Cl)ccc3N2)cc1
InChIKey: PQFVYSDMRVRQCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 351.82, ALogP 2.61, HBA 5, HBD 2, PSA 79.79, QED 0.89
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: GPCAFSOAVIHODN-IRFCIJBXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.52, ALogP 1.04, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4c(N)n[nH]c4c3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OHHSWQIUXWNAGL-BTYIYWSLSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 21.86 nM (pChEMBL 7.659999847412109)
Descriptors: MW 590.99, ALogP 5.27, HBA 8, HBD 3, PSA 144.05, QED 0.29
Compound (SMILES): COc1cc(N2C[C@@H](C)O[C@@H](C)C2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
InChIKey: JTDUHUPEXRWKQG-CALCHBBNSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 11.95 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.57, ALogP 5.24, HBA 8, HBD 2, PSA 101.6, QED 0.37
Compound (SMILES): Fc1ccc(C2CCC(c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)CC2)c(F)c1
InChIKey: SPTLCDDKYURPTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor (unknown origin)
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 435.44, ALogP 6.42, HBA 3, HBD 0, PSA 30.19, QED 0.44
Compound (SMILES): Nc1sc(-c2ccc(-c3cn(CCCCCCNc4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)nn3)cc2)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: RFQBQUGNAHLERP-FYAOQCJLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 839.9, ALogP 6.6, HBA 15, HBD 5, PSA 199.35, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: FMYLPALWYNDFHN-TXKDVJNZSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 566.66, ALogP 2.02, HBA 7, HBD 6, PSA 183.84, QED 0.15
Compound (SMILES): C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)Nc5ccccc5)c(F)c4)c23)CC1
InChIKey: PTMFIHUKUPEOMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 496.55, ALogP 4.89, HBA 4, HBD 3, PSA 103.01, QED 0.33
Compound (SMILES): C=CCNC(=O)C(Cc1ccccc1)NC(=O)C(c1cc(Br)ccc1OC)N1CCOCCOCCNC(=O)CC(C)(C)CC1=O
InChIKey: QHJZXDWIODMAQP-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity at His tagged human IL-17A expressed in Escherichia coli BL21-(DE3) assessed as dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 701.66, ALogP 3.33, HBA 7, HBD 3, PSA 135.3, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@H]1C[C@@H]2CC[C@H]1O2
InChIKey: RFQDLTYXNINJON-YUDUHTQSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 329.16
Compound (SMILES): CC(C)n1cc(Nc2ncc3ccc(=O)n(C(C)C)c3n2)cn1
InChIKey: WANOQCJEBRGYPS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 312.38, ALogP 2.89, HBA 7, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: MAARMQUENBUSOG-DATVRVMLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as a substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluroscence based assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1024.1
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2Cl)n1
InChIKey: IVMHUPZOHKZLPZ-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 571.34, ALogP 2.95, HBA 10, HBD 3, PSA 131.34, QED 0.31
Compound (SMILES): COc1cc(S)c(/N=N/c2cccc(C#N)c2C#N)cc1OC
InChIKey: MCXGLAOEBLDSCR-FMQUCBEESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 324.37, ALogP 4.15, HBA 7, HBD 1, PSA 90.76, QED 0.68
Compound (SMILES): C=CCC(O)(CC=C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LPLLZSOEZAVGBO-XHBYIXHHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 498.79, ALogP 7.22, HBA 3, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): Cc1ccc2nc3c(c(NCCN4CCN(C)CC4)c2c1)CCCC3
InChIKey: FBSRIKWLHNRNMA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 338.5, ALogP 3.08, HBA 4, HBD 1, PSA 31.4, QED 0.93
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cccn3)[C@H](C)C2)cn1
InChIKey: SYIPMMMMYIYKNH-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 481.5, ALogP 2.95, HBA 9, HBD 0, PSA 89.27, QED 0.53
Compound (SMILES): O=c1oc2cc(-c3cnc4[nH]ccc4c3)ccc2n1Cc1ccc(F)cc1
InChIKey: HQPWNKJFQIKLQB-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.36, ALogP 4.33, HBA 4, HBD 1, PSA 63.82, QED 0.52
Compound (SMILES): COc1ccc(N2Cc3cnc(NCC4CC4)nc3C3(CCN(Cc4cc[nH]c4)C3)C2=O)cc1
InChIKey: FUPCYNWPAQPDDQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 458.57, ALogP 3.33, HBA 6, HBD 2, PSA 86.38, QED 0.56
Compound (SMILES): N#Cc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
InChIKey: SEEBUHTYKMBMPL-MDKPJZGXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.53, ALogP 1.92, HBA 10, HBD 2, PSA 151.47, QED 0.47
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cc3)n2)cc1C(F)(F)F
InChIKey: NHPPXRZVKDOUPD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.32, ALogP 4.08, HBA 4, HBD 1, PSA 70.71, QED 0.68
Compound (SMILES): C[C@H](F)Cn1ccc2nc(Nc3cnn([C@H]4C[C@H]5C[C@@H]4CN5C)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: RQNDQPPUVJDHID-MGTHKWJCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant IRAK4 assessed as unphosphorylated KKARFSRFAGSSPSQSSMVAR peptide substrate measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.57, ALogP 3.32, HBA 9, HBD 2, PSA 92.9, QED 0.55