lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc(-c2ncn(C([2H])([2H])[2H])n2)c1OC
InChIKey: ZRKHCJOUTWUZAT-WFGJKAKNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH2 (unknown origin)
Measurement: Kd <= 100 nM (pChEMBL 7)
Descriptors: MW 421.46, ALogP 2.97, HBA 9, HBD 2, PSA 123.92, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)cc1
InChIKey: LLPFSLZYIFDJEC-QWOOXDRHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli assessed as inhibition constant using Ac-Thr-Ile-Met-Met-Gln-Arg as substrate preincubated for 10 mins followed by substrate addition by HPLC analysis
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 699.9, ALogP 6.31, HBA 9, HBD 3, PSA 133.75, QED 0.12
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NC1CC1
InChIKey: XEJRYCZRDXGDDE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.01, ALogP 2.51, HBA 7, HBD 6, PSA 140.3, QED 0.19
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccc(OC)c(OC)c4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: GWABVRRQBUVKEL-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 571.59, ALogP 3.42, HBA 11, HBD 2, PSA 155.95, QED 0.32
Compound (SMILES): COC(=O)C(C)(C)Oc1cccc(C2CCCN(C(=O)OCc3ccc(C(C)C)cc3)C2)c1
InChIKey: JTOSYPFJABTWTI-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 453.58, ALogP 5.66, HBA 5, HBD 0, PSA 65.07, QED 0.51
Compound (SMILES): CCCCCNc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIKey: WHMFZISYRPYIHV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human Ramos-blue cells assessed as increase in NFkappaB activation incubated for 72 hrs by quanti-blue/SEAP reporter gene based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.59, ALogP 6.16, HBA 5, HBD 2, PSA 68.76, QED 0.3
Compound (SMILES): c1ccc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
InChIKey: UTXSOICYDAGUJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 352.51, ALogP 3.84, HBA 5, HBD 0, PSA 32.26, QED 0.63
Compound (SMILES): Cc1ccc2nc(Cn3cc(CN(C(=O)CCC(=O)OC(C)(C)C)C(C(=O)N[C@H]4C[C@@H]5CC[C@@]4(C)C5(C)C)c4c[nH]c5cc(Cl)ccc45)nn3)cn2c1
InChIKey: QTUCYNFCBBSWBH-PEDCNIOBSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of N-terminal His-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-codonPlus (DE3)-RIPL cells by fluorescence polarisation assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 741.34, ALogP 6.94, HBA 9, HBD 2, PSA 139.51, QED 0.14
Compound (SMILES): COc1cccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)c1
InChIKey: PQDHGOUWCDEQQL-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 = 84.64 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.4, ALogP 2.54, HBA 6, HBD 3, PSA 113.69, QED 0.34
Compound (SMILES): CC(C)c1cc(NC2CCC2)n2nccc2n1
InChIKey: CDESRUHQEOHSGV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 230.31, ALogP 2.82, HBA 4, HBD 1, PSA 42.22, QED 0.88
Compound (SMILES): N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)NC3CC3)C2)n1
InChIKey: KVDDBBDCWPLOFR-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 511.42, ALogP 4.45, HBA 7, HBD 2, PSA 111.76, QED 0.51
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: KCPQEFQSPIHHQX-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.57, ALogP 5.43, HBA 6, HBD 2, PSA 93.25, QED 0.31
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: KQZYQOJQXJGZMI-NRFANRHFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 573.41, ALogP 4.63, HBA 8, HBD 2, PSA 134.13, QED 0.3
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)C1CC2OC1C(c1ccc(-c3cnn(C)c3)cc1)=C2c1ccc(O)cc1
InChIKey: GMHMRPMPVHMELZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 527.65, ALogP 5.1, HBA 6, HBD 1, PSA 84.66, QED 0.36
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C#CCCCC(=O)Nc4cccc(Nc5cc(-c6c[nH]c7ccccc67)ncn5)c4)c3C2=O)C(=O)N1
InChIKey: JRGOWTRPVWVULW-UHFFFAOYSA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 651.68, ALogP 4.93, HBA 8, HBD 4, PSA 166.25, QED 0.1
Compound (SMILES): CC(C)(C)c1ccc(CCCCCC[C@@H](O)[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1.Cl
InChIKey: SBIOQPMLBIHWLG-QUNQLILTSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.54, ALogP 1.89, HBA 5, HBD 5, PSA 92.95, QED 0.42
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OCCN1CCN(C)CC1
InChIKey: FJLNVYBXWAZLAJ-VMPITWQZSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 478.59, ALogP 4.11, HBA 7, HBD 1, PSA 71.47, QED 0.45
Compound (SMILES): O=C(C#Cc1ccccc1)Nc1cccc(-c2ncc[nH]2)c1
InChIKey: XAQWDQFCIKPFCH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 32.27 nM (pChEMBL 7.489999771118164)
Descriptors: MW 287.32, ALogP 3.07, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCc1ccccc1
InChIKey: TURLJEVIKCRAAI-JHJVBQTASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal acid alpha-glucosidase incubated for 30 mins by fluorescence based spectrophotometry
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 237.3, ALogP -0.37, HBA 4, HBD 3, PSA 63.93, QED 0.67
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(N)=O)c(Oc3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: BQCCLCJNBYCZIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468.42, ALogP 4.8, HBA 7, HBD 2, PSA 137.71, QED 0.41
Compound (SMILES): N#Cc1ccc(COc2cccc(N3CCC(OCc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: XFTLBYCJTQJYQF-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 571.61, ALogP 4.69, HBA 9, HBD 1, PSA 122.73, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc(I)c2ccc(C(=O)O)nc12
InChIKey: ZAUDQQCHQKHASH-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 392.17, ALogP 1.91, HBA 4, HBD 2, PSA 96.36, QED 0.78
Compound (SMILES): Nc1ncc(-c2cn(C34CC(N5CCOCC5)(C3)C4)c(C3CC3)n2)cc1OC(F)(F)F
InChIKey: UZBGEWLDZRCMQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline-inducible human DLK transfected in HEK293 cells assessed as reduction in c-Jun phosphorylation at Ser63 residue incubated for 5 hrs
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.45, ALogP 3.27, HBA 7, HBD 1, PSA 78.43, QED 0.78
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NCC(O)C(F)(F)F)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: LPBDNBRVYNHSKG-FIWHBWSRSA-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 544.53, ALogP 3, HBA 8, HBD 6, PSA 148.5, QED 0.24
Compound (SMILES): C[C@@H]1COCCN1c1nc(-n2nnc3ccccc32)nc2c(S(C)(=O)=O)csc12
InChIKey: VAAFLXJMHWALJT-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 430.52, ALogP 2.05, HBA 10, HBD 0, PSA 103.1, QED 0.49
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)on1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: IXHQJQNOKQZYIW-OIBJUYFYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 356.28, ALogP 3.52, HBA 4, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)Oc1cccc(-c2ccc3c(c2)OCO3)c1
InChIKey: HECOJMYJBUNGJH-ORYMTKCHSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 552.58, ALogP 5.9, HBA 7, HBD 1, PSA 100.52, QED 0.21
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(C(F)F)o2)C1
InChIKey: GWXCJBLTPXPRIQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 23.05 nM (pChEMBL 7.639999866485596)
Descriptors: MW 520.47, ALogP 4.1, HBA 7, HBD 1, PSA 109.91, QED 0.37
Compound (SMILES): Cc1cnc(Nc2ccc(OCCCC(=O)NO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: UPPWCZSDZBDSNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 12.26 nM (pChEMBL 7.909999847412109)
Descriptors: MW 528.64, ALogP 4.01, HBA 9, HBD 5, PSA 154.57, QED 0.14
Compound (SMILES): COc1ccc2sc(C(=O)NNc3ccc(C#N)cc3)cc2c1
InChIKey: JFGJONHIZRHLEV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 323.38, ALogP 3.54, HBA 5, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: DKCSJTSJSNNPHR-FPCALVHFSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of fluorescent probe DAUDA from FABP5 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 471.55, ALogP 4.19, HBA 4, HBD 2, PSA 84.86, QED 0.54
Compound (SMILES): CO[C@H]1CCC[C@H](NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1
InChIKey: IJFKKIMDRSZOOW-FLOSXWIUSA-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 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): Cn1ncc2c(NC(C)(C)C3CCOCC3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: QGRGSYQRHQVHQA-SFHVURJKSA-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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 409.54, ALogP 3.09, HBA 8, HBD 3, PSA 102.91, QED 0.55
Compound (SMILES): C[C@@H](CN1CC(C(=O)N2CCN(c3ncc(S(C)(=O)=O)cn3)CC2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: YYELVFYTHNONRA-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of human recombinant N-terminal FLAG tagged PARP7 (400 to 657 end residues) incubated for 1 hr by ELISA assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 544.56, ALogP 0.06, HBA 10, HBD 2, PSA 144.49, QED 0.49
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-WEJIIORJSA-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): O=C(Cc1cccc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2cncc(Cl)c2)cc1
InChIKey: CZKAKYZHKDMGGO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.93, ALogP 3.88, HBA 5, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): N#Cc1c(O)c(C(=O)CCC(=O)O)nc2ccccc12
InChIKey: KKWJTJXTNIUETG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 270.24, ALogP 1.86, HBA 5, HBD 2, PSA 111.28, QED 0.82
Compound (SMILES): COc1nnc(NC(=O)c2cnc(CO)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: PPECLDUQLFZJNH-UHFFFAOYSA-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 407.84, ALogP 2.41, HBA 9, HBD 2, PSA 119.35, QED 0.6
Compound (SMILES): CNc1cc(Nc2cccn([C@H]3C[C@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: JKRUNZGYOLBZSN-DNUAJFIVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 467.53, ALogP 1.93, HBA 10, HBD 3, PSA 123.81, QED 0.46
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cnn(Cc3ccccc3)c2)s1
InChIKey: NRIHFBZBOAFWPQ-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.47, ALogP 3.41, HBA 8, HBD 1, PSA 94.82, QED 0.53
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2CCc3cc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]([O-])c32)cc1
InChIKey: AKJAQNYBFISUTH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 476.88, ALogP 2.98, HBA 7, HBD 2, PSA 136.94, QED 0.33
Compound (SMILES): S=C([S-])NCc1cccnc1.[K+]
InChIKey: KWTULDOELMWBGF-UHFFFAOYSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 184.29, ALogP 1.39, HBA 2, HBD 2, PSA 24.92, QED 0.54
Compound (SMILES): Cc1ccc(CCc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)cn1
InChIKey: KKHVSPDZQYHHJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 385.44, ALogP 4.63, HBA 3, HBD 1, PSA 68.87, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(-n3cnnn3)c2)sc1C(=O)O
InChIKey: DKEWYKIZSPDHOY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.41, ALogP 2.83, HBA 8, HBD 1, PSA 103.02, QED 0.72
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2ccc3c(c2)ncn3-c2c(C)noc2C)cc1.O=C[O-]
InChIKey: JLZIGWDUXWCPKN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.43, ALogP 2.6, HBA 6, HBD 2, PSA 88.86, QED 0.52
Compound (SMILES): CC(c1cccc(Cl)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O
InChIKey: YRMKRBGWYMSVAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 362.76, ALogP 3.74, HBA 3, HBD 1, PSA 54.86, QED 0.77
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(C)=O)c4c(cnn4CCN(C)C)c3)n2)c2ccccc21
InChIKey: SLPMIRVGWPEGIJ-GKOSEXJESA-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 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 468.57, ALogP 4.25, HBA 8, HBD 2, PSA 92.9, QED 0.37
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnc(C(F)F)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: IBLQMFHHKDISPR-GOSISDBHSA-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 = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 507.5, ALogP 4.33, HBA 9, HBD 4, PSA 138.09, QED 0.27
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N(C)C)CC2)n1
InChIKey: JXCSRHVITGYTRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 606.72, ALogP 2.83, HBA 11, HBD 0, PSA 92.09, QED 0.37
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2ccc(OCCCOc3ccccc3)cc2)SC1=S
InChIKey: NNMMJBPRRBVBQZ-CYVLTUHYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 443.55, ALogP 4.21, HBA 6, HBD 1, PSA 76.07, QED 0.33
Compound (SMILES): Cn1ncc2c(NC3CC4(CCC4)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: XACDDEYCSUEXJM-KRWDZBQOSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.5, ALogP 3.22, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): COc1ccc(CNCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1OCc1cccc(-c2ccccc2)c1C
InChIKey: LHTOOOSWVBCMMX-GGEKVXJASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 611.9 nM (pChEMBL 6.210000038146973)
Descriptors: MW 576.65, ALogP 2.1, HBA 11, HBD 5, PSA 151.35, QED 0.18
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: POAJIKPTLPGVEZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 388.51, ALogP 5.52, HBA 4, HBD 0, PSA 34.59, QED 0.48
Compound (SMILES): c1cnc2sc3c(Sc4nnc(-c5ccncc5)o4)ncnc3c2c1
InChIKey: ULUACALCXXUZTD-UHFFFAOYSA-N
Target: Toll-like receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O60602
Assay: Antagonist activity at TLR5 (unknown origin)
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.42, ALogP 3.84, HBA 9, HBD 0, PSA 90.48, QED 0.45
Compound (SMILES): CN(C)CCCOc1ccc(CNc2ccc(Oc3ccc(F)cc3)cc2)cc1
InChIKey: FOCBELUTTBOQIR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 394.49, ALogP 5.56, HBA 4, HBD 1, PSA 33.73, QED 0.46
Compound (SMILES): O=c1cc(CCOc2ccc(Cl)c3ccccc23)cc[nH]1
InChIKey: POVAERVRWSTMRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1CCn1c(-c2cccc(OCCN3CCOCC3)c2)n[nH]c1=S
InChIKey: ZBUBAKYGXCFNIB-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Binding affinity to VIM1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 454.55, ALogP 3.26, HBA 7, HBD 2, PSA 92.61, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1cccc(I)c1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: XPOYJRKKBFQNHJ-XUSCSWOFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 943.18, ALogP 2.72, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2cccc(F)c2)CC1
InChIKey: UYPLISCDIQJPNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): CCS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
InChIKey: WSVRKYPFEPVSQV-PGRDOPGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 516.67, ALogP 3.54, HBA 8, HBD 2, PSA 116.76, QED 0.52
Compound (SMILES): COc1ccccc1CN1c2cccc3c2C(=Cc2cccnc21)N(C)C3=O
InChIKey: SDKAWYOSZRRJQZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.42, ALogP 4.33, HBA 4, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): Cn1cc(-c2nc(N)nnc2-c2c[nH]c3ccc(Br)cc23)c2cc(Br)cnc21
InChIKey: BQRWQPWDTQAPMD-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1 (unknown origin) incubated for 30 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.17, ALogP 4.68, HBA 6, HBD 2, PSA 98.3, QED 0.37
Compound (SMILES): C[C@H]1/C(=C/C=C2C[C@@H](O)C[C@H](O)C2)CCC[C@@H]1c1ccccc1OCCCC(C)(C)O
InChIKey: TVXPHELCJHNVTC-GLCMPUMCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at Vitamin D receptor (unknown origin) assessed as increase in fluorescein labeled TRAP220/DRIP-2 coactivator peptide requirement by TR-FRET assay
Measurement: EC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.61, ALogP 5.28, HBA 4, HBD 3, PSA 69.92, QED 0.52
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cnn(CC(=O)NCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: HLNDGGFTCWLSAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 37.79 nM (pChEMBL 7.420000076293945)
Descriptors: MW 756.27, ALogP 4.9, HBA 10, HBD 3, PSA 156.14, QED 0.11
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: WABVDNNFVSLISO-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 525.99, ALogP 6.93, HBA 6, HBD 0, PSA 77.78, QED 0.23
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(=O)NS(C)(=O)=O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: BDJNPORJVYSUKM-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 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 491.57, ALogP 2.92, HBA 8, HBD 1, PSA 106.42, QED 0.46
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN[C@H](CO)C(=O)O)cc2Cl)cccc1-n1cccc1
InChIKey: PXLGPWBWKUJNBD-RUZDIDTESA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.01, ALogP 4.4, HBA 8, HBD 3, PSA 129.63, QED 0.24
Compound (SMILES): CCCCNC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)cc1Cl
InChIKey: PMCATQTXBPQRSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 528.05, ALogP 5.87, HBA 7, HBD 2, PSA 97.84, QED 0.28
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccccn1
InChIKey: SDVZZZQTHORGJZ-BQYQJAHWSA-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 516.56, ALogP 2.3, HBA 9, HBD 3, PSA 159.05, QED 0.27
Compound (SMILES): O=C(Nc1cc2cn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)nc2cc1F)c1cccc(C(F)(F)F)n1
InChIKey: WOBVESXIKNHYPB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 554.5, ALogP 3.83, HBA 6, HBD 1, PSA 100.43, QED 0.38
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)Nc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)CO2
InChIKey: AOZLNZRSVIVLQX-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.45, ALogP 1.87, HBA 6, HBD 2, PSA 114.04, QED 0.69
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc(Cl)ccc1O
InChIKey: KDAWXRJQILAEID-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) incubated for 15 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.61, ALogP 2.89, HBA 4, HBD 3, PSA 90.79, QED 0.68
Compound (SMILES): C[n+]1cncc(C#N)c1
InChIKey: ILLPNUNDXJGWBW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 120.13, ALogP -0.22, HBA 2, HBD 0, PSA 40.56, QED 0.44
Compound (SMILES): CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccc4ncccc4c3)C2)c1)C(=O)O
InChIKey: KUQZBGHMDDIWAT-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.52, ALogP 4.99, HBA 5, HBD 1, PSA 88.96, QED 0.57
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cc(C(=O)N6CCN(C)CC6)ccc5C)c4C)nc23)C1
InChIKey: KETOSJPFBNIOCP-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of human MLK3 by ATP-competitive binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 683.68, ALogP 4.33, HBA 8, HBD 2, PSA 119.46, QED 0.3
Compound (SMILES): O=C(O)C1(c2ccc(-c3cnc4ccccc4c3)c(F)c2)CC1
InChIKey: CRSJECWLMZQYDZ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.32, ALogP 4.16, HBA 2, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CN(C)CCn1ncc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)ccc21
InChIKey: OAATVIRNWUEMLJ-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 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 411.51, ALogP 4.29, HBA 7, HBD 1, PSA 63.8, QED 0.45
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MYODGSDMTZTLQA-JOCHJYFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 557.46, ALogP 3.99, HBA 4, HBD 2, PSA 129.58, QED 0.37
Compound (SMILES): COc1cc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc(OC)c1OC
InChIKey: WBQYFVZEPRTTED-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in HEK293 cells assessed as reduction in mitoxantrone accumulation incubated for 30 mins by flow cytometric method
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.85, ALogP 3.82, HBA 4, HBD 2, PSA 72.58, QED 0.65
Compound (SMILES): O=C(NC1CCOCC1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIKey: IPBBEAIDXLVCLZ-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 314.43, ALogP 2.45, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CC(C)=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c2c(cnn2CCN(C)C)c1
InChIKey: QIHMPPJEPQOYBU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.63, ALogP 5.19, HBA 8, HBD 2, PSA 92.9, QED 0.28
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: DYEABNPENINIAC-GYWCDFCBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 700.65, ALogP -2.28, HBA 11, HBD 10, PSA 334.53, QED 0.02
Compound (SMILES): O=C(O)c1cc(-c2cccc(F)c2)c2cccc(NS(=O)(=O)c3ccccn3)c2n1
InChIKey: PFQBEDJPKLXGNR-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.43, ALogP 3.93, HBA 5, HBD 2, PSA 109.25, QED 0.5
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(I)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZJZIIHLMUAHIIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 9357 nM (pChEMBL 5.03000020980835)
Descriptors: MW 634.31, ALogP 5.68, HBA 4, HBD 2, PSA 81.33, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSC(=S)N3CCOCC3)sc2c1
InChIKey: GZHFJUUKPRLBLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 432.57, ALogP 1.23, HBA 8, HBD 2, PSA 114.62, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2ccc(C(C)(C)C(=O)O)cc2F)c1
InChIKey: DZJNBDDGJLXPCF-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.34, ALogP 3.87, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CCn1nc(C)n(-c2ccc(OC)c(OC)c2)c1=O
InChIKey: SMOFLRNAQPQAAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by alpha screen analysis
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 263.3, ALogP 1.38, HBA 6, HBD 0, PSA 58.28, QED 0.84
Compound (SMILES): COc1cc(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)ccc1O
InChIKey: YHTYVCZYGVTNAO-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 = 379.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 555.7, ALogP 2.96, HBA 7, HBD 4, PSA 142.19, QED 0.24
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(NC(=O)CNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1)NO
InChIKey: TWNGRTQKVQJZOW-XMURTRJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His tagged human recombinant full length HDAC1 (1 to 482 residues) using Z- Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins followed by trypsin addition and measured after 30 min by microplate reader analysis
Measurement: IC50 = 132.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 512.65, ALogP 3.53, HBA 5, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): COC(=O)/C=C/C(=O)Nc1cccc(OCCCCSC(=S)N2CCCCC2)c1
InChIKey: CQPIZDJANRHFKG-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 436.6, ALogP 4.02, HBA 6, HBD 1, PSA 67.87, QED 0.27
Compound (SMILES): CCCCC(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OCC)c3)nn2)s1
InChIKey: WAUTUULZQSBYEO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 496.64, ALogP 4.6, HBA 8, HBD 2, PSA 118.99, QED 0.31
Compound (SMILES): CCOCCc1cc(-c2ccc(N(CC)CC)nc2)nc2ccccc12
InChIKey: OYJJMZYEAPHETO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc in human Daudi cells assessed as decrease in c-Myc protein expression level incubated for 24 hrs by HTRF assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 4.72, HBA 4, HBD 0, PSA 38.25, QED 0.55
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)co1
InChIKey: SFXKDDVGRFAUAG-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.53, ALogP 1.69, HBA 8, HBD 2, PSA 141.92, QED 0.58
Compound (SMILES): O=C(CCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)Nc1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: LCJIBHGXYARNKJ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.47, ALogP 4.63, HBA 10, HBD 5, PSA 171.07, QED 0.04