lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)C(=O)[C@H](CCC(C)(F)F)NC(=O)C1C2CC(C)(C)C2CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIKey: WAXJMBFCXYZEEF-NKUSZHJXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using SEQ peptide as substrate pre-incubated for 30 min followed by substrate addition measured after 4 hrs by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.61, ALogP 1.87, HBA 6, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)cc1N
InChIKey: KGQYKBJLFBHMHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 435.49, ALogP 1.36, HBA 11, HBD 1, PSA 121.51, QED 0.46
Compound (SMILES): COCCC(C(=O)Nc1ccc2nn(C)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: UUIHUWPHJJSKFX-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 548.99, ALogP 3.26, HBA 11, HBD 1, PSA 130.98, QED 0.3
Compound (SMILES): Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIKey: RQNGXLRURAEBSY-GPANFISMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 580.03, ALogP 4.81, HBA 8, HBD 2, PSA 92.43, QED 0.42
Compound (SMILES): O=C(NC1CCC(F)(F)CC1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: PKEMMZZQSKPHHM-ZWKOTPCHSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1 (172 to 852 residues)/His-tagged human CoREST (286 to 482 residues) expressed in Escherichia coli BL21 (DE3) cells using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate assessed as increase in H3K4 methylation incubated for 40 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.44, ALogP 3.85, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1cccc(C2C=C(c3ccccc3)N=C(Nc3nc(N)nc(N4CCOCC4)n3)O2)c1
InChIKey: XLKMKHQSIJADFX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using H-GlyPro-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.51, ALogP 3.18, HBA 9, HBD 2, PSA 110.78, QED 0.63
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2cc(F)cc(F)c2)nc(Nc2ccccc2Cl)n1
InChIKey: JOYYBJUNEDDFKA-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate incubated for 2 hrs in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 21450 nM (pChEMBL 4.670000076293945)
Descriptors: MW 537, ALogP 4.03, HBA 8, HBD 6, PSA 136.12, QED 0.15
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1cc(F)cc(F)c1
InChIKey: CVWAYOIOTDOFAY-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.55, ALogP 3.19, HBA 8, HBD 3, PSA 146.16, QED 0.26
Compound (SMILES): COc1cc(N2CCC(N3C[C@H]4COC[C@H]4C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
InChIKey: UXAXXUHEOSWMPV-SZPZYZBQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 707.61, ALogP 5.78, HBA 11, HBD 2, PSA 117.63, QED 0.22
Compound (SMILES): O=c1[nH]c(-c2cccc([N+](=O)[O-])c2)nc2cc(O)c(O)c(O)c12
InChIKey: FWKSFJWEAXSYQP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 11169 nM (pChEMBL 4.949999809265137)
Descriptors: MW 315.24, ALogP 1.62, HBA 7, HBD 4, PSA 149.58, QED 0.32
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: SQRYZPXZXYWEJJ-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 423.83, ALogP 3.38, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(NCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: NFECTNKYOSHSKZ-DHUJRADRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 821.45, ALogP 7.75, HBA 11, HBD 4, PSA 163.98, QED 0.08
Compound (SMILES): N#Cc1c[nH]c2ccc(-c3cnc(NCc4ccco4)n4cnnc34)cc12
InChIKey: VAWIQZAFLULXSW-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 14.28 nM (pChEMBL 7.840000152587891)
Descriptors: MW 355.36, ALogP 3.35, HBA 7, HBD 2, PSA 107.83, QED 0.51
Compound (SMILES): NC(=O)C[C@@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1cccc(Cl)c1
InChIKey: IURDZXWYYGBBOU-MRXNPFEDSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 386.81, ALogP 3.22, HBA 3, HBD 3, PSA 100.87, QED 0.61
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
InChIKey: DNUFSPNWFIFKRZ-CQAOCKLSSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1003.24
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1
InChIKey: HJFUVWHFUJMBIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 3.54, HBA 7, HBD 3, PSA 141.23, QED 0.39
Compound (SMILES): Cl.OC[C@H]1N[C@H]([C@@H](O)CCCCCCc2ccccc2)[C@@H](O)[C@@H]1O
InChIKey: OIZAAEJTUSBXBL-JYVUFNORSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 323.43, ALogP 0.59, HBA 5, HBD 5, PSA 92.95, QED 0.43
Compound (SMILES): Cc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCC2O
InChIKey: AGCWQGMGUQVECC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.57, ALogP 4.14, HBA 8, HBD 3, PSA 117.1, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(/N=N/c4ccc(O)cc4)c(N)nn3c(N)c2C#N)cc1
InChIKey: LQIRCFRRNXOAKW-OCEACIFDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 21110 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.4, ALogP 3.56, HBA 10, HBD 3, PSA 160.2, QED 0.44
Compound (SMILES): O=c1[nH]cnc2c(Sc3cc(Br)ccc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: SWXCUSHHARJWFD-CZEFNJPISA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.2, ALogP 3.31, HBA 4, HBD 4, PSA 119.07, QED 0.47
Compound (SMILES): Cc1cccc2c(CC(C)N)c[nH]c12
InChIKey: ISJMGGZLKGIAFX-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to biotinylated SOS2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 2000000 nM (pChEMBL 2.700000047683716)
Descriptors: MW 188.27, ALogP 2.37, HBA 1, HBD 2, PSA 41.81, QED 0.75
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc(C(=O)O)c2)c(F)c1
InChIKey: LTUJUOJTVZTULP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 288.27, ALogP 3.38, HBA 2, HBD 2, PSA 74.6, QED 0.9
Compound (SMILES): CCOC(=O)CN1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: XPFPPOYYSLUVRR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma 2 receptor/TMEM97 in rat PC-12 cells assessed as inhibition constant in the presence of (+)-pentazocine by competition binding assay
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.59, ALogP 4.02, HBA 6, HBD 0, PSA 62.32, QED 0.58
Compound (SMILES): O=C(CCCCCN1C(=O)CC(c2cccc3ccccc23)S(=O)(=O)c2ccccc21)NO
InChIKey: GCIADIGUAGFZMT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic peptide as the substrate containing residues 379-382 of p53 pre-incubated for 15 mins followed by substrate addition incubated for 30 mins by multimode plate reader
Measurement: IC50 = 378.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 466.56, ALogP 4.16, HBA 5, HBD 2, PSA 103.78, QED 0.31
Compound (SMILES): O=C(O)Cc1cccc(COc2cccc3c2CCC3)c1
InChIKey: BWSTZMSLVHXBQM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.34, ALogP 3.38, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: MYWPOPCUGRJXFC-YVLHZVERSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 345.36, ALogP 3.67, HBA 3, HBD 2, PSA 85.76, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1cccc(F)c1
InChIKey: KBICACHAEWARBZ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.33, ALogP 3.17, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: XXCRDRVQAWZPFF-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 416.5, ALogP 3.77, HBA 7, HBD 1, PSA 97.6, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)OCO[C@@]2(C)CNCCCCc1ccccc1
InChIKey: RVUJQNGLZGJMOR-WLRLJWMZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.5, ALogP 4.17, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CCCCc1ccc(C2C=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QJMAMZFVLABRRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 870.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 540.67, ALogP 3.41, HBA 6, HBD 3, PSA 152.66, QED 0.38
Compound (SMILES): COc1ccnc(S(=O)(=O)/C=C/c2ccccc2C(F)(F)F)c1
InChIKey: GDICVLYRPVNKLR-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human U2OS cells co-expressing Keap1 assessed as induction of Nrf2 nuclear translocation incubated for 6 hrs by PathHunter chemiluminescence based analysis
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 343.33, ALogP 3.55, HBA 4, HBD 0, PSA 56.26, QED 0.85
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1nc(ccc1C)N2
InChIKey: RSFIBERVIFTCJU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 (unknown origin)
Measurement: Kd < 1 nM (pChEMBL 9)
Descriptors: MW 499.58, ALogP 4.11, HBA 9, HBD 3, PSA 115.22, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(CC(=O)NCCNC(=O)CCn1c(=O)[nH]c(=O)c3ccccc31)CC2=O
InChIKey: NHRURROHHOQFAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by BioTek synergy 2 microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.51, ALogP 1.08, HBA 7, HBD 3, PSA 139.36, QED 0.39
Compound (SMILES): CCCCCCNc1ccc(-c2ccccc2)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: JBCIQAQAJXPJBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by radioligand competition binding assay
Measurement: Ki = 209.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 430.64, ALogP 7.04, HBA 2, HBD 2, PSA 41.13, QED 0.42
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2CC[C@H](CO)CC2)s1
InChIKey: GAIQDFYUKHCUJK-SHTZXODSSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 487.56, ALogP 3.94, HBA 9, HBD 2, PSA 119.35, QED 0.51
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: LSYVWBNRYAVWHA-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 339.45, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c2)c1
InChIKey: CJWZPOOGYSTPAA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 478.54, ALogP 4.22, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): Cc1ccnc2[nH]cc(C3=CCCN(C)C3)c12
InChIKey: LSHNNYVDFHJVMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293T cells co-transfected with RLuc-fused Galphaq/GFP2/Gy9/Gbeta3 assessed as Gaq hetero trimeric G protein activation incubated for 30 mins using coelenterazine 400a as a substrate by BRET assay
Measurement: EC50 = 105.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 227.31, ALogP 2.59, HBA 2, HBD 1, PSA 31.92, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: WFNQIZJEXRBAGM-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 followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 531.64, ALogP 3.88, HBA 8, HBD 1, PSA 106.42, QED 0.4
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@H]3CCOC3)s2)cn1
InChIKey: AGYOTAOCMQQXID-JTQLQIEISA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 483.88, ALogP 3.98, HBA 9, HBD 1, PSA 108.35, QED 0.5
Compound (SMILES): COC(=O)c1nc(NCc2ccccc2)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: VOBVFHZNNAFLKK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.8, ALogP 3.02, HBA 7, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: NXKHBOYGWSQPCC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 366.35, ALogP 1.58, HBA 8, HBD 1, PSA 90.01, QED 0.76
Compound (SMILES): COc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccccc3)n2)cc1F
InChIKey: UGOONUOQGNIMGO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 415.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): N#Cc1ccccc1Cn1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: CEDWRVDOKSMNOJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 465.3, ALogP 4.58, HBA 6, HBD 2, PSA 108.01, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)CCN1C
InChIKey: WZNBROSXRNFARP-BYYUUWASSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 470.53, ALogP -0.37, HBA 11, HBD 4, PSA 156.58, QED 0.4
Compound (SMILES): COc1cc(OC)cc(-c2ccnc(-c3cc(OC)cc(OC)c3)n2)c1
InChIKey: SAWRGGNAZOBLCU-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.39, ALogP 3.85, HBA 6, HBD 0, PSA 62.7, QED 0.67
Compound (SMILES): O=C(c1cccc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1)N1CCC(O)CC1
InChIKey: JNUZFHXHKNFPKP-GHTZIAJQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) preincubated for 10 mins in presence of H3K4Me2 measured after 30 mins by measuring fluorescence intensity by fluorescence based microplate reader
Measurement: IC50 = 140.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 386.44, ALogP 3.21, HBA 3, HBD 2, PSA 52.57, QED 0.83
Compound (SMILES): CCCCc1ccc(N)c(C)c1
InChIKey: JTXOXRXZCAMPHL-UHFFFAOYSA-N
Target: S-phase kinase-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13309
Assay: Inhibition of SKP2 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 163.26, ALogP 2.92, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CNCCNC(=O)c1cncc(-c2ccc(NS(=O)(=O)C3CC3)cc2)c1
InChIKey: GPZHPDLKANMANE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.47, ALogP 1.6, HBA 5, HBD 3, PSA 100.19, QED 0.61
Compound (SMILES): CNC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIKey: UVXXVTKNDYEVAL-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 561.65, ALogP 5.17, HBA 8, HBD 2, PSA 114.27, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)NCCCCOc1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)o2)cc1
InChIKey: RIHSCVSKEUTKGP-KRWDZBQOSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 490.51, ALogP 3.29, HBA 7, HBD 4, PSA 164.4, QED 0.33
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1ccc(O)cc1
InChIKey: MXCJZXPAMXQYDV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 362.34, ALogP 2.88, HBA 7, HBD 4, PSA 115.81, QED 0.41
Compound (SMILES): NC(=O)Cn1cc(C=O)c2cc(Br)ccc21
InChIKey: LCOXJCPBJYZPIQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.11, ALogP 1.7, HBA 3, HBD 1, PSA 65.09, QED 0.87
Compound (SMILES): COCC(NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)C1CCCCC1
InChIKey: BUDGLAJKNWCXIM-SXGWCWSVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.51, ALogP 3.31, HBA 6, HBD 2, PSA 75.61, QED 0.78
Compound (SMILES): CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC(=O)N(C)CCN(C)C2CC2c2ccccc2)cc1)c1ccccc1
InChIKey: UPVMPDFJDRWNBC-WQBMDMGNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of C-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using ART(mK)QTARKSTGGKAPRKQLAGGK-Biotin as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 617.83, ALogP 7.91, HBA 5, HBD 0, PSA 45.25, QED 0.13
Compound (SMILES): COc1ccc(/N=N/c2ccc(/C=C/C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1
InChIKey: UPLZIRHIVXNQEI-RYSIYLRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 7.07, HBA 6, HBD 2, PSA 89.07, QED 0.18
Compound (SMILES): COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)CC3)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2
InChIKey: WCFCCDOJPGJVBQ-XDQLDVNZSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Inhibition of human C-terminal 6-His tagged OSBP ORD domain (401 to 807 residues) expressed in baculovirus-infected Sf9 cells assessed as reduction in DHE transfer from liposome (Le mimicking ER) to liposome (Lg mimicking golgi) with compound by FRET assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.63, ALogP 5.14, HBA 6, HBD 3, PSA 88.38, QED 0.51
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1CC1CC21
InChIKey: PXSSHCJWSPTXFH-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in human A-375 cell golgi body using C6-ceramide and UDP-glucose as substrate assessed as reduction in UDP production preincubated for 30 mins followed by substrate addition and measured after 20 hrs by UDP-Glo luminometer analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 366.44, ALogP 3.1, HBA 4, HBD 0, PSA 41.37, QED 0.78
Compound (SMILES): O=C(O)CCc1cc(=O)c2c(O)cc(O)cc2o1
InChIKey: BEALIPDASYMARJ-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.21, ALogP 1.22, HBA 5, HBD 3, PSA 107.97, QED 0.76
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC
InChIKey: IZQQHYQEKBFWAG-SFHVURJKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in rat FRT cells assessed as increase in apical membrane chloride current incubated for 20 mins by patch-clamp assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.54, ALogP 3.4, HBA 7, HBD 0, PSA 89.27, QED 0.43
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C1c1ccc(Oc2ccc(C(F)(F)F)c(C(F)(F)F)c2)cc1
InChIKey: YXHXVGUDJPSICJ-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 638.47, ALogP 7.54, HBA 5, HBD 2, PSA 104.22, QED 0.19
Compound (SMILES): COc1cccc2c1CCN2C(C)=O
InChIKey: FAIUJBNBBDWUAC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 191.23, ALogP 1.6, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccccc1
InChIKey: PWLZGCQXFOSJQZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.95, ALogP 7.16, HBA 4, HBD 0, PSA 59.32, QED 0.26
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Nc1ccc2c(c1)c1ccccc1n2Cc1ccc(F)cc1
InChIKey: DOLUKDDFNXIIGW-CIMINFAQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.62, ALogP 7.32, HBA 2, HBD 2, PSA 46.06, QED 0.31
Compound (SMILES): COc1ccc(-c2cncc(-c3ccc(C(F)(F)F)c(F)c3)c2)cc1
InChIKey: WGTKUAJGSFAAPR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 347.31, ALogP 5.58, HBA 2, HBD 0, PSA 22.12, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccnc(-n2ccnc2)n1
InChIKey: BCMYXFAZQCEOEQ-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 299.72, ALogP 2.57, HBA 5, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): c1coc(CNc2ncc(-c3ccc4c(ccn4C4CCCCC4)c3)c3nncn23)c1
InChIKey: GDSKRPMNBPREPT-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 11.77 nM (pChEMBL 7.929999828338623)
Descriptors: MW 412.5, ALogP 5.46, HBA 7, HBD 1, PSA 73.18, QED 0.42
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(CC(F)(F)F)CC3)C2)cn(C)c1=O
InChIKey: XJSCMTNNKUCMAG-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 529.61, ALogP 4.22, HBA 6, HBD 0, PSA 63.37, QED 0.5
Compound (SMILES): Cc1cc(C)cc(Sc2c(C3CC3)c(=O)[nH]c(=O)n2COCc2ccccc2)c1
InChIKey: UDKAOFYLRGSUIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.52, ALogP 4.36, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc2cnn(CCN(C)C)c12
InChIKey: SLPMIRVGWPEGIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by plate reader analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.57, ALogP 4.25, HBA 8, HBD 2, PSA 92.9, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)c1coc(Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: UYMHDPJPONYSQC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 390.46, ALogP 1.93, HBA 6, HBD 2, PSA 104.54, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(C4(N)CC4)cc3)c2)c(Cl)c1
InChIKey: MUPIRUJKOJAAJO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.4, ALogP 5.26, HBA 4, HBD 2, PSA 89.26, QED 0.53
Compound (SMILES): CC1(C)c2cc(Nc3ncc(-c4nnco4)c(N[C@H](CO)c4ccccc4)n3)ccc2C(=O)N1CC(F)(F)F
InChIKey: DPFDBNFQNYFAMO-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 539.52, ALogP 4.67, HBA 9, HBD 3, PSA 129.3, QED 0.29
Compound (SMILES): CN(C)CCN(C)C(=O)N(C)c1ccc(-c2ccc3ncn(-c4ccccc4)c3c2)cc1
InChIKey: GPDYFTXAUHRSRZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 4.74, HBA 4, HBD 0, PSA 44.61, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4[nH]ccc34)c(CCNC(C)=O)c2c1
InChIKey: VGQIFHVWFCPQJG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 347.42, ALogP 4, HBA 2, HBD 3, PSA 69.91, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(OC(=O)N(C)CCN(C)P(=O)([O-])OCC[C@H](NC(=O)c2ccc(Cn3nnc4c3-c3ccccc3N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCOP(=O)([O-])N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])c3ccccc3-4)cc2)C(=O)[O-])cc1)C(C)C.[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIKey: UUWNILWNNORYHC-YQJPRTCFSA-G
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Irreversible inhibition of PSMA (unknown origin) using PAB-Glu-gamma-Glu as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 3.97 nM (pChEMBL 8.399999618530273)
Descriptors: MW 2427.6
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: IIMIYRHGPQNUTI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 780.89, ALogP 4.54, HBA 10, HBD 2, PSA 168.72, QED 0.16
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)ncc1C(N)=O
InChIKey: JJHVGFRATLGQNX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.39, ALogP 3.61, HBA 7, HBD 2, PSA 137.71, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1
InChIKey: BBTZOOKFDQBYSH-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in rat FRT cells assessed as increase in apical membrane chloride current incubated for 20 mins by patch-clamp assay
Measurement: EC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 418.45, ALogP 4.06, HBA 7, HBD 1, PSA 86.98, QED 0.49
Compound (SMILES): COc1cc2c(Cc3ccc(NS(N)(=O)=O)cc3)nn(C)c(=O)c2cc1OC
InChIKey: UMABHFVPGJFMDI-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using cGAMP as substrate assessed as inhibition of cGAMP hydrolysis preincubated for 5 to 10 mins followed by substrate addition and measured after 90 mins by AMP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 404.45, ALogP 1.16, HBA 7, HBD 2, PSA 125.54, QED 0.63
Compound (SMILES): N#CC1(C(=O)Nc2nc3ccc(F)cc3s2)CCCC1
InChIKey: AGLIYKWGUXHPPZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 289.33, ALogP 3.46, HBA 4, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): COc1cc(F)c(/N=N/c2c(F)cc(/C=C/C(=O)Nc3ccccc3N)cc2Cl)c(Cl)c1
InChIKey: ZBORFGCCVMZRQH-VYKMNNOZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in dark by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.3, ALogP 6.93, HBA 5, HBD 2, PSA 89.07, QED 0.23
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C2CCNCC2)c2ccccc12
InChIKey: FZGNNJULCOVMFP-SFHVURJKSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.59, ALogP 4.07, HBA 4, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccc(Cl)cc2)o1
InChIKey: XNYSKAWYVHRNMB-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 IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 577.05, ALogP 4.73, HBA 10, HBD 3, PSA 155.12, QED 0.19
Compound (SMILES): CC(=O)Nc1cc2c(-c3cccc(S(=O)(=O)C4COC4)n3)cn(C)c2cn1
InChIKey: QFNGKVUXNMWIGS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human N-terminal His-tagged TYK2 JH2 domain (577 to 870 residues) expressed in Sf9 cells using N-(2-(2-(2-((3-(5-acetamido-3-(3-(N,N-dimethylsulfamoyl)phenyl)-1H-pyrrolo[2,3-c]pyridin-1-yl)propyl)amino)-2-oxoethoxy)ethoxy)ethyl)-2',7'-difluoro-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide trifluoroacetate as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.43, ALogP 1.77, HBA 7, HBD 1, PSA 103.18, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCCN1CCCC1
InChIKey: YYOSSCKBKSEKTR-JXMROGBWSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubated for 24 hrs under hypoxia condition by luciferse reporter assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.57, ALogP 5.35, HBA 6, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: YXSOOYRHKJJEFB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 486.55, ALogP 4.44, HBA 7, HBD 1, PSA 90.65, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1)C(=O)O
InChIKey: XJRRXPFUJFHHGA-OOFVGKLQSA-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-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 888.06, ALogP 0.56, HBA 11, HBD 9, PSA 332.38, QED 0.06
Compound (SMILES): CCN1C(=O)OC2(CCN(C(=O)c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3CC(N)=O)CC2)C1=O
InChIKey: WWRBNLMNMSDURU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 570.43, ALogP 3.85, HBA 7, HBD 1, PSA 127.83, QED 0.48
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2ccccc2Cl)o1)NO
InChIKey: APDXLCYNKSUFPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 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 = 32.73 nM (pChEMBL 7.489999771118164)
Descriptors: MW 365.82, ALogP 3.18, HBA 5, HBD 3, PSA 104.46, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: CQXMSTLOMDIQSE-SJCJKPOMSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 431.29, ALogP 2.61, HBA 3, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2c(C)ccc3cccnc23)cn1
InChIKey: JXINDCXNTQQYNL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 2664 nM (pChEMBL 5.570000171661377)
Descriptors: MW 420.56, ALogP 4.51, HBA 6, HBD 2, PSA 83.04, QED 0.5