lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1
InChIKey: HHOUCPXRHDFDGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.39, ALogP 3.73, HBA 5, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): COc1cccc(N2CCC(c3n[nH]c4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)n1
InChIKey: QSQFKCALFHEHAK-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 411.38, ALogP 2.29, HBA 6, HBD 3, PSA 103.37, QED 0.72
Compound (SMILES): CN1C(=O)c2cccc3c(NS(=O)(=O)c4cccnc4)ccc1c23
InChIKey: HQXATBAWDPRBET-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 2436 nM (pChEMBL 5.610000133514404)
Descriptors: MW 339.38, ALogP 2.63, HBA 4, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1
InChIKey: WFEDMZOLLSFUBA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 528.97, ALogP 6.42, HBA 6, HBD 2, PSA 99.24, QED 0.27
Compound (SMILES): O=C(O)c1cc(C(=O)N2CCC(Cc3ccc(Cl)cc3)CC2)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: VNWRAXLGZUUTIQ-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 567.49, ALogP 7.25, HBA 4, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): Cc1n[nH]c2ccnc(Nc3cnn(C)c3)c12
InChIKey: TYHJQXLJHYKJSN-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 228.26, ALogP 1.74, HBA 5, HBD 2, PSA 71.42, QED 0.7
Compound (SMILES): CCCCCCN1C=NC2C(=O)NC(Cc3ccc(OC)cc3)=NC21
InChIKey: DGXPTBNZMJWUOG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 342.44, ALogP 2.38, HBA 5, HBD 1, PSA 66.29, QED 0.74
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: AHSHLCHRUOLDSB-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 540.6, ALogP 5.42, HBA 8, HBD 2, PSA 112.4, QED 0.24
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NC1CCCC1
InChIKey: UBFGOBLWCVBCBP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 332.41, ALogP 3.75, HBA 4, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(-c4cccs4)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: LMJRKXMSFXXSRL-QAQDUYKDSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.64, ALogP 5.49, HBA 9, HBD 3, PSA 106.57, QED 0.34
Compound (SMILES): O=C(CCCCCCc1ccc(F)cc1)N1CCCC1
InChIKey: KSKZIBCRFKPPPK-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.38, ALogP 3.94, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4cccc(Cl)c4)c23)C1
InChIKey: RVFLYNLIJZFBIL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.93, ALogP 5.38, HBA 6, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): COc1cc(OCc2cccc(-c3cccc(COc4ccc(CN[C@H](CO)C(=O)O)c(OCc5cncc(C#N)c5)c4)c3C)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: RHTFKMFRAYRFAI-XRSDMRJBSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to FC-tagged human PDL1 by SPR assay
Measurement: Kd = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 790.87, ALogP 5.05, HBA 12, HBD 6, PSA 212.72, QED 0.06
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc([C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIKey: AGGLFYIKNHWBEV-GASCZTMLSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.62, ALogP 3.59, HBA 10, HBD 2, PSA 135.54, QED 0.37
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4C[C@H]5CC[C@@H](C4)N5Cc4ccccc4)cc3n2)cc1Cl
InChIKey: ZUDAFSHCTOHIGY-NUNAXRQHSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.05, ALogP 6.28, HBA 6, HBD 1, PSA 51.03, QED 0.32
Compound (SMILES): CC[C@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3c21
InChIKey: OOFWPMVWFVUFGQ-HNQOAHQDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 845.01, ALogP 8.36, HBA 9, HBD 4, PSA 183.87, QED 0.1
Compound (SMILES): N#CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: WWQYFWNNAFDIPN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 358.36, ALogP 2.03, HBA 8, HBD 1, PSA 111.23, QED 0.6
Compound (SMILES): COc1ccc2cc(C(=O)NC(C)c3ccncn3)cnc2c1
InChIKey: XZBFTNHGSVBGRM-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 2.52, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): CC(C)COc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1
InChIKey: RBXWYSUOEOZUFD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.41, ALogP 2.48, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccccc2)nn1
InChIKey: SUMLGNXNNUFULV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed in baculovirus infected sf21 cells using poly(Glu, Tyr) 4:1 as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 529.96, ALogP 5.51, HBA 8, HBD 2, PSA 106.85, QED 0.24
Compound (SMILES): CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZJJYOQHSVZJUGN-GPTYUUDZSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in wild type HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 617.37, ALogP 2.86, HBA 12, HBD 3, PSA 172.94, QED 0.17
Compound (SMILES): Cc1ccc(-n2c(C)nnc2-c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: FHWAFMUGPZBZHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 387.49, ALogP 3.88, HBA 5, HBD 0, PSA 54.26, QED 0.68
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC(CO)CO)cc3)n(C)c2c1
InChIKey: DERJEOMTJPPTHX-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 537.03, ALogP 2.55, HBA 8, HBD 3, PSA 134.93, QED 0.34
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(N[C@H]1CC[C@H](N)CC1)C(C3)C2
InChIKey: YMEXBYLQPKMQTF-SCOAHYCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant human full length PKCtheta using biotin-labelled STK substrate-1 as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 569.68, ALogP 5.33, HBA 8, HBD 4, PSA 120.91, QED 0.32
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1c1ccc(Cl)cc1
InChIKey: IHAODVCPDZGDPI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.96, ALogP 6, HBA 4, HBD 1, PSA 75.71, QED 0.36
Compound (SMILES): C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c(OC)c1
InChIKey: XXVNXOABVWEYIY-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 471.52, ALogP 3.62, HBA 7, HBD 5, PSA 133.06, QED 0.24
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
InChIKey: UDQBGEJDNBTHJK-XNCRXQDQSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 991.19, ALogP 0.68, HBA 10, HBD 10, PSA 298.84, QED 0.07
Compound (SMILES): O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: RQPFFUKSXOPFKS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.42, ALogP 5.45, HBA 4, HBD 2, PSA 84.22, QED 0.41
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)C3(CC3)CNC4=O)n2)cc1
InChIKey: WJNAMXKXGOXOEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.57, ALogP 2.95, HBA 6, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCCCC1
InChIKey: DHTUDUJUVDDGLA-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Fluorescence Polarization (FP) Competitive Binding Assay: A fluorescence polarization (FP) competitive binding assay was used to determine the binding affinities of representative menin inhibitors. A FAM labeled fluorescent probe was designed and synthesized based on a MLL1 peptide (FAM-MM2). Equilibrium dissociation constant (Kd) value of FAM-MM2 to menin protein was determined from protein saturation experiments by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and the protein with increasing concentrations up to full saturation. Serial dilutions of the protein were mixed with FAM-MM2 to a final volume of 200 μl in the assay buffer (PBS with 0.02% Bovine γ-Globulin and 4% DMSO. 0.01% Triton X-100 was added right before assays). Final FAM-MM2 concentration was 2 nM. Plates were incubated at room temperature for 30 minutes with gentle shaking to assure equilibrium. FP values in millipolarization units (mP) were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 1 96-well, black, v-bottom plates (Thermo Scientific, Waltham, Mash.) at an excitation wavelength of 485 nm and an emission wavelength of 530 nm. Kd value of FAM-MM2, which was calculated by fitting the sigmoidal dose-dependent FP increases as a function of protein concentrations using Graphpad Prism 6.0 software (Graphpad Software, San Diego, Calif.), is determined as 1.4 nM.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 575.86, ALogP 6.17, HBA 5, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CNc1cc(Nc2cccc(C)c2C)nc(N)n1
InChIKey: JDEFXJIIKYRHNP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 243.31, ALogP 2.46, HBA 5, HBD 3, PSA 75.86, QED 0.77
Compound (SMILES): NC(=S)c1cc(-c2ccc(O)cc2)ccc1F
InChIKey: PXRGSKILCJKBPG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.29, ALogP 2.83, HBA 2, HBD 2, PSA 46.25, QED 0.8
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)c1ccc(O)cc1O
InChIKey: HLHPGETZRSAFLF-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.48, ALogP 2.04, HBA 10, HBD 2, PSA 123.13, QED 0.35
Compound (SMILES): C=CC(=O)N(C)c1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c(C)c2cc(C#N)ccc12
InChIKey: OFTCTICPJPOVAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant infected in human MT2 cells assessed as reduction in viral infection incubated for 5 days
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.52, ALogP 3.89, HBA 7, HBD 1, PSA 117.42, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIKey: DAFROAWZCVOVEB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 470.54, ALogP 2.63, HBA 9, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccc(F)cc1.Cl
InChIKey: IUDVHIMZNOURCB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 hrs by luminescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.53, ALogP 3.25, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: RBEKHNQBXSUFPT-KKSXJASUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1632.85
Compound (SMILES): C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCC(O)C2)ccc1C
InChIKey: NVVMUQZCIADBFK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of CatL-activated recombinant human C-terminal His10-tagged cathepsin C (25 to 463 residues) expressed in mouse myeloma cells using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 572.71, ALogP 4.77, HBA 9, HBD 3, PSA 102.43, QED 0.31
Compound (SMILES): NC(=O)c1cccc(-c2cn(CCC(F)F)c3cc(N)ccc23)c1
InChIKey: YKXVTIVYKKHGJY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.35, ALogP 3.64, HBA 3, HBD 2, PSA 74.04, QED 0.7
Compound (SMILES): Cc1cc(N)nc(CCc2c(F)ccc(CCCN(C)C)c2F)c1
InChIKey: MXQLPMXQTGKLHB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 333.43, ALogP 3.53, HBA 3, HBD 1, PSA 42.15, QED 0.84
Compound (SMILES): CC(C)Oc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIKey: YUDGAQFNCLUPQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.52, ALogP 4.51, HBA 7, HBD 1, PSA 90.05, QED 0.44
Compound (SMILES): C#CCOc1ccc2c(=O)cc(CN)oc2c1.Cl
InChIKey: WLWQUZCEZODXHL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 229.24, ALogP 1.26, HBA 4, HBD 1, PSA 65.46, QED 0.8
Compound (SMILES): CS(=N)(=O)CC(=O)NCCSc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: DIMXYAVLHCBXKO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 495.36, ALogP 2.1, HBA 9, HBD 4, PSA 153.56, QED 0.11
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1cccc(OS(N)(=O)=O)c1
InChIKey: AXPZCNBXQRVLIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1539.2 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2cccc(C#N)c2)cc1
InChIKey: GUEPBKYONBVIJF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 493.39, ALogP 7.8, HBA 5, HBD 0, PSA 68.28, QED 0.25
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C1COC1)C2
InChIKey: KUFLVLXQSLCYRP-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 470.66, ALogP 4.5, HBA 7, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): NCc1cc2ccccc2o1
InChIKey: DLUXAKYABIDWMU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 147.18, ALogP 1.89, HBA 2, HBD 1, PSA 39.16, QED 0.67
Compound (SMILES): CC[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1
InChIKey: IZFPWSRDXPTRBZ-KRWDZBQOSA-N
Target: SCN8A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 373.5, ALogP 4.51, HBA 5, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Cl)c(F)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QZPMWLDKXQPVRC-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human His6-tagged EGFR cytoplasmic domain (645 to 1186 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in autophosphorylation preincubated for 10 mins followed by ATP-MgCl2 addition and measured after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.93, ALogP 5.1, HBA 6, HBD 2, PSA 90.28, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C(F)(F)F
InChIKey: QEYWDPAMQNDXPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 480.49, ALogP 6, HBA 4, HBD 3, PSA 85.94, QED 0.33
Compound (SMILES): COc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)CF)c1
InChIKey: PTAGFWOSWHHYHZ-SFHVURJKSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) expressed in HEK293T cells coexpressing HTRA4 and Actin-LC3B-dNGLuc after 24 hrs by luciferase release assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 372.4, ALogP 1.69, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)OCCCO)cc3)n(C)c2c1
InChIKey: OJHMGIUYYRNBKV-HXUWFJFHSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 523.01, ALogP 2.3, HBA 8, HBD 3, PSA 134.93, QED 0.27
Compound (SMILES): CC(C)(C)CCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: PIRLAUBBKPYIDZ-KESTWPANSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.7, ALogP 3.66, HBA 6, HBD 2, PSA 104.54, QED 0.54
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2cnc3ccccc3c2)C1
InChIKey: FLIGTIYZJMUFND-MKYKQAKUSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 700.84, ALogP 2.84, HBA 10, HBD 4, PSA 202.5, QED 0.22
Compound (SMILES): N#Cc1cccc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)c1
InChIKey: MPAJMRDYWTXZHS-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 356.39, ALogP 2.16, HBA 6, HBD 1, PSA 97.22, QED 0.73
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCC3)n2)c1
InChIKey: PWBWMHSHSBAIPL-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 410.5, ALogP 3.85, HBA 6, HBD 2, PSA 87.46, QED 0.64
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCCCCCOc3cc(OS(=O)(=O)[O-])cc4oc(-c5ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c5)c(OS(=O)(=O)[O-])c(=O)c34)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: CPCGWKNARKLUHS-UHFFFAOYSA-F
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1313.11
Compound (SMILES): O=C1COc2ccc(-c3ccc(O)cc3)cc2N1C1CCCCC1
InChIKey: ISWVSBGBVKETCX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 4.12, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C[C@H](O)CN2CCN(C(=O)c4ccco4)CC2)[C@@H]3CCC1
InChIKey: MFVKDNKNTHGWSQ-HYBUGGRVSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of NL-tagged YAP (unknown origin) interaction with myc-tagged human TEAD1 preincubated for 1 hr followed by NL-tagged YAP addition by NanoGlo assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 462.59, ALogP 3.05, HBA 6, HBD 1, PSA 65.09, QED 0.63
Compound (SMILES): CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: NDNGDPDEENYHDH-YBEGLDIGSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using biotinylated histone H3 (1 to 21 residues) as substrate measured after 90 mins in presence of Acetyl CoA by AlphaLISA assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 453.4, ALogP 5.26, HBA 6, HBD 1, PSA 109.18, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCNCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CSCNC(C)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC)C(C)C)C(C)(C)C)C(N)=O)C(=O)O
InChIKey: JPLDUWHPGRSHTN-XOTYEATHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 24.34 nM (pChEMBL 7.610000133514404)
Descriptors: MW 3261.03
Compound (SMILES): CCCCCn1c(=O)sc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: VBBFMTDIXLPTBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by beta-counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.57, ALogP 5.41, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
InChIKey: OSFYQIJCJIGFNO-NESJFKJJSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral envelope expressing human HL2/3 cells to CD4/CCR5 receptor expressing TZM-bl cells after 6 hrs by luciferase assay
Measurement: EC50 = 147.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 2588.01
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCCC(=O)N1Cc1ccccc1
InChIKey: ABLVWTPXLXMUKK-MUMRKEEXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.47, ALogP 1.35, HBA 4, HBD 2, PSA 109.57, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: CJFVEKKWSHDQON-ZWGSTEJASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of (sCy5)-[Lys2 Arg4]-BVD15 from GFP-tagged Y1R in human HEK293T cells assessed as inhibitory constant incubated for 5 mins followed by (sCy5)-[Lys2 Arg4]-BVD15 addition and measured after 30 mins by fluorescence based assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 2408.89
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)N3CC[C@H]4OCCC[C@@]4(Cc4ccccc4)C3)cc2c1
InChIKey: CTTVZPBVFZMZGK-MAYWEXTGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 533.72, ALogP 6.61, HBA 4, HBD 1, PSA 68.45, QED 0.3
Compound (SMILES): Oc1ccc([C@H]2Oc3cc(O)c(Cc4c(O)cc5c(c4O)C[C@H](O)[C@@H](c4ccc(O)c(O)c4)O5)c(O)c3C[C@@H]2O)cc1O
InChIKey: OBJYNKBNUUWFOH-NZWZHHCMSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using pNPB as substrate measured after 30 mins
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 592.55, ALogP 3, HBA 12, HBD 10, PSA 220.76, QED 0.15
Compound (SMILES): CN1CCC(c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CC3)CC1
InChIKey: BDHGPAIGJFULDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.49, ALogP 3.25, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)/C=C/c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: QAWGFAOGPTXFLN-ANMLQGLPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.39, ALogP 3.53, HBA 5, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): COc1cccc(OC)c1-c1cccc(Nc2cc(=O)n(O)c(=O)n2C)c1
InChIKey: GUXSYJHUMIWGHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.38, ALogP 2.21, HBA 8, HBD 2, PSA 94.72, QED 0.67
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=CCC(O)CC1
InChIKey: RSGUSLDUYFPARF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.48, ALogP 4.59, HBA 4, HBD 2, PSA 70.39, QED 0.53
Compound (SMILES): Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21
InChIKey: PTXCUEZSQVCCMA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 11 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.29, ALogP 3.77, HBA 4, HBD 2, PSA 80.56, QED 0.64
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: KQFXPMDLKBVKFX-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.47, ALogP 2.2, HBA 7, HBD 5, PSA 169.41, QED 0.1
Compound (SMILES): O=C1[C@@H]2CC=CC[C@@H]2C(c2ccc(OC(F)F)c(OC(F)F)c2)=NN1C1CCN(c2ncnc3ccsc23)CC1
InChIKey: FKMHGLBSLXHZFW-ZWKOTPCHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki > 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 575.59, ALogP 5.69, HBA 8, HBD 0, PSA 80.15, QED 0.27
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(OC)c1
InChIKey: QTLCJIYXXVIWFF-CXUHLZMHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 502.41, ALogP 4.98, HBA 5, HBD 1, PSA 80.58, QED 0.23
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: NXFSJKOPOYXWEJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.44, ALogP 0.67, HBA 6, HBD 1, PSA 87.12, QED 0.86
Compound (SMILES): Cc1cc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2cccc(Cl)c2)c1
InChIKey: TVZUKBJFTYWVNB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 462.96, ALogP 5.05, HBA 4, HBD 2, PSA 62.81, QED 0.41
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)C(F)F)c3cc(N)ccc23)c1
InChIKey: UYYPZDYWRPWDKQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.44, ALogP 4.38, HBA 3, HBD 2, PSA 56.97, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)C2=C(CCCC2=O)N1
InChIKey: JNHQFAUXLXICSB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 372.47, ALogP 4.6, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(CN2CCCC2)cc1
InChIKey: HMOOKILQGIUQCP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 303.41, ALogP 1.55, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(CC(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: GFJZNFKZHVQMPK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.46, ALogP 5.58, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): Cc1nn(C2CCNCC2)cc1-c1ccc(Cl)c(NC(=O)c2coc(N)n2)c1
InChIKey: AXCQKAODSALYEA-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.87, ALogP 3.26, HBA 7, HBD 3, PSA 111, QED 0.62
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(C(=O)C(C)(C)C)CC4)cc3n2)cc1Cl
InChIKey: YTVPCDVYYWXELJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 528.1, ALogP 4.69, HBA 7, HBD 0, PSA 62.55, QED 0.4
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(OCOC(C)=O)OCOC(C)=O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DWWMNBWBWLGDNW-KAYWLYCHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 316.23 nM (pChEMBL 6.5)
Descriptors: MW 697.68, ALogP 3.86, HBA 13, HBD 3, PSA 209.24, QED 0.03
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIKey: MPRCLKOXHHCIRF-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in SF9 baculoviral system using FAM-labeled acetylated peptide as substrate by EMSA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 701.59, ALogP 6.55, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): Cn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)cn3c2)cn1
InChIKey: IEKJTQZFBHSDSZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: WHJIDGMNRGFEOW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 385.4, ALogP 0.38, HBA 7, HBD 1, PSA 91.53, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(F)cc1)CC2
InChIKey: BHCFMOBCNHFBGR-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at recombinant rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation preincubated for 5 mins followed by AITC addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 600.66, ALogP 6.71, HBA 5, HBD 0, PSA 60.47, QED 0.25
Compound (SMILES): COc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)cn2)cc1
InChIKey: DLQGJSJCKSEPHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 482.95, ALogP 4.59, HBA 6, HBD 2, PSA 102.32, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: MVOGKCYGDBWOLZ-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of recombinant full length human GST-tagged PLK2 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 873.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 580.73, ALogP 2.07, HBA 10, HBD 3, PSA 126.4, QED 0.36