lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccn([C@@H]2O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1
InChIKey: JSZRWPLFOYFPBV-SQEXRHODSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 538.57, ALogP -0.66, HBA 11, HBD 6, PSA 244.14, QED 0.18
Compound (SMILES): COc1ccc2nccc(Nc3cc(OC)c(OC)c(OC)c3)c2c1
InChIKey: FKLSPSFZXNNVKC-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 340.38, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.73
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(SCCO)ccc23)c1
InChIKey: FFPSMWZARIQIEB-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 412.58, ALogP 4.38, HBA 5, HBD 2, PSA 60.41, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1
InChIKey: OSKQDPXBAVLYRS-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 507.74, ALogP 4.47, HBA 5, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): N#C/C(C(=O)N1CCCCC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: UXGYOFCWNFDYOM-RAXLEYEMSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.3, ALogP 1.81, HBA 7, HBD 3, PSA 147.93, QED 0.19
Compound (SMILES): O=C(Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21)NCc1ccc(F)cc1
InChIKey: RTZBBWUBSYPHTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cells after 90 mins by radioligand binding assay
Measurement: Ki = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 416.46, ALogP 3.66, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): CC(=O)N(C)c1ccc(Cl)cc1Cl
InChIKey: NVSSRRQIUAFBIU-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to fascin 1 (unknown origin) by SPR assay
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 218.08, ALogP 2.98, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=c1cc(OCCCN2CCC(Cc3ccccc3)CC2)c2ccccc2o1
InChIKey: HREQFYNIDAZMKB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 377.48, ALogP 4.52, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2ccc(F)cc2)C1
InChIKey: OHNNVVJGULTRFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 423.49, ALogP 5.92, HBA 4, HBD 0, PSA 58.68, QED 0.41
Compound (SMILES): Cc1nnc2sc3c(NCC4CC4)nn(C)c3c2c1C
InChIKey: AFHJDMPMQZWEMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.39, ALogP 3.02, HBA 6, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZGVCCKYCAYMZIK-XURRVKIUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Ac-RM(O2)YR-pNA as substrate after 30 mins
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1574.9
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(c2nc3cc(OS(=O)(=O)c4cccc5cnccc45)ccc3[nH]2)CC1
InChIKey: BDFYIJKOEIMRIR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 615.03, ALogP 6.57, HBA 6, HBD 1, PSA 105.25, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@@H]2CO[C@@H]3OCC[C@@H]32)cc1
InChIKey: ZMOFGDZIKIFMEU-YMKBQOIKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Abz-NleF*-6 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorometric assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 620.81, ALogP 4.17, HBA 8, HBD 2, PSA 123.63, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(OC)c2)cc1
InChIKey: HQMNMYXRCMXMRT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.49, ALogP 4.97, HBA 3, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N)CC4)nc3n2)cc1Cl.Cl.Cl
InChIKey: ALRQUBYXEIODCD-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.87, ALogP 2.99, HBA 7, HBD 1, PSA 77.91, QED 0.74
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC(=O)c3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: IKBDOMQIISCICO-JYOAFUTRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.28, ALogP 2.59, HBA 9, HBD 2, PSA 135.71, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VEYQKVJGRUEHGY-YIWAXAKFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 1 expressed in HT-29 cells incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1578
Compound (SMILES): CCCOc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1
InChIKey: WLJWROFWNHSQLT-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 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 347.42, ALogP 3.89, HBA 4, HBD 2, PSA 91.23, QED 0.71
Compound (SMILES): CN(C)Cc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1
InChIKey: OTJJFMUTRNDGRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 321.38, ALogP 1.9, HBA 5, HBD 1, PSA 63.05, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: GTQLLYWGPBWJRN-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 579.83, ALogP 7.39, HBA 4, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): C#CCN(C)Cc1ccc(Cc2cn(C)nn2)cc1
InChIKey: FTYCTGZWJXCXGA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B preincubated for 30 mins followed by p-tyramine hydrochloride addition measured after 30 mins by Amplex red fluorescence based spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 254.34, ALogP 1.47, HBA 4, HBD 0, PSA 33.95, QED 0.76
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4ncnc5ccsc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: IQLZSZSHNQVOIB-VQTJNVASSA-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 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.63, ALogP 4.51, HBA 8, HBD 0, PSA 80.15, QED 0.48
Compound (SMILES): COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)N(C(=O)[C@H](Cc3ccc(CN)cc3)NC(=O)C(F)(F)c3ccccc3C(F)(F)F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: ORGUSMRJSPYUJL-CAQQXTCESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 848.81, ALogP 4.85, HBA 8, HBD 3, PSA 164.97, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1coc2ccccc2c1=O
InChIKey: MXHSTWRWZJTTNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 344.16, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): CC(c1cc(F)c2ncccc2c1)n1cnc2ncc(-c3cnc4ccccc4c3)nc21
InChIKey: LSSAUIMYHLETTF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 133.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 420.45, ALogP 5.34, HBA 6, HBD 0, PSA 69.38, QED 0.39
Compound (SMILES): CN1CC2(CCN(c3ccc(OCc4ccccc4)c(C(=O)Nc4ccnnc4)c3)CC2)C1
InChIKey: HSDXXGYIJILLPK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant 6His-Tev-tagged LRRK2 (1326 to 2527) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-RLGRDKYKTLRQIRQGNTKQR-OH as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 443.55, ALogP 3.84, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): CN1CCSC(c2ccc3ccccc3c2)C1
InChIKey: JQPWZAKCINSUDC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.38, ALogP 3.56, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1)C1CCC1
InChIKey: LVNQXIQVIAHLJV-KKWITKANSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 889.16, ALogP 10.24, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIKey: UXNVVKWCGHAZIW-IMHHWWNFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.67, ALogP 7.23, HBA 2, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): Cc1ccc(C)n1-c1cc(CNCc2ccc(C(=O)O)cc2)ccc1C(=O)O
InChIKey: UKXXETQNROFZNE-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 378.43, ALogP 3.78, HBA 4, HBD 3, PSA 91.56, QED 0.58
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccsc4)cnc3cn2)cc1
InChIKey: ZBTGTLCKBPKRPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1898 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.5, ALogP 3.42, HBA 6, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): CC1Cc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2CN1C.O=C(O)C(F)(F)F
InChIKey: RPXFCDAZPQZKKL-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 453.48, ALogP 3.86, HBA 6, HBD 1, PSA 53.52, QED 0.67
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(OCCF)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: KYQKQOSWWGMSKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.56, ALogP 6.15, HBA 4, HBD 2, PSA 71.03, QED 0.43
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(O)CF)c(=O)[nH]1
InChIKey: QNYBVIWDQIBOEN-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.16, ALogP -2.16, HBA 12, HBD 7, PSA 264.37, QED 0.17
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)[C@H](C)CC)C[C@@]2(C)OC(C)=O
InChIKey: FIAZIVNRHQWTPY-AFPPOSAZSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of rabbit SERCA1a incubated for 10 mins by enzyme-coupled method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 522.59, ALogP 2.29, HBA 10, HBD 2, PSA 145.66, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1
InChIKey: ZDPRCKUYDKWLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.33, ALogP 1.03, HBA 5, HBD 1, PSA 95.05, QED 0.76
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)c2c(=O)n1-c1ccc(Cl)cc1
InChIKey: BRFFOZKQXZVVQO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 522.37, ALogP 6.65, HBA 7, HBD 2, PSA 95.06, QED 0.27
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(SCCO)nc12
InChIKey: LWDSOBAZNCIJFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/Cyclin-E1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured in presence of [gamma-33P]ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.54, ALogP 4.23, HBA 7, HBD 3, PSA 99.61, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: QXVNLDHHLNTXQZ-XBOQDKPJSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S immunoproteasome beta 2 (unknown origin) by cell based ABPP assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 586.76, ALogP 1.9, HBA 8, HBD 4, PSA 173.24, QED 0.24
Compound (SMILES): CC1(C)CCC(NC(=O)[C@@H]2C[C@H](n3nncc3C(C)(C)O)CN2C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)(C(=O)C(N)=O)CC1
InChIKey: WMHSJZCJISSQAJ-YPKYBTACSA-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 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 727.91, ALogP 4.08, HBA 9, HBD 4, PSA 189.61, QED 0.21
Compound (SMILES): COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)c1ccccc1
InChIKey: PCIBFBDEVBBIFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 432.91, ALogP 1.2, HBA 6, HBD 2, PSA 132.63, QED 0.63
Compound (SMILES): CC(C)Oc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: YXWKADMTDCTMNI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.59, ALogP 3.05, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): FC(F)(F)Oc1ccc(-n2cncn2)c(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: GQNNESSKEYKNOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.3, ALogP 3.61, HBA 9, HBD 0, PSA 97.32, QED 0.5
Compound (SMILES): Cc1cc(OC2CCC2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: QUEPUCLNVFOVJM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 301.32, ALogP 3.11, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC1C[C@@H]2CO[C@@H]3OC1C[C@H]23)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: CFZKKUVEJIGYDF-FQMGUVHGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 706.83, ALogP 4.64, HBA 10, HBD 3, PSA 139.32, QED 0.23
Compound (SMILES): COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(C(C)=O)c3ccc(Cl)cc3)c2n1C.Cl
InChIKey: XXZBXXCAFHNQJI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.37, ALogP 6.63, HBA 5, HBD 1, PSA 59.39, QED 0.36
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-JQJBDSOESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CC1=C(CO)[C@@H](CCO)[C@H](O)C1
InChIKey: WUSPNVLGDGOZEV-VXNVDRBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition and measured every 5 mins for 30 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 172.22, ALogP 0.06, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(NC(=O)Cc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2OC)c1
InChIKey: FDAKAIAXPIGDLZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.53, ALogP 3.04, HBA 7, HBD 3, PSA 124.16, QED 0.4
Compound (SMILES): O=S(=O)(c1ccncc1)c1ccc(N2CC(CN3CCC(C4(C5CCCC5)CN(CC5CC5)Cc5ccccc54)CC3)C2)cc1
InChIKey: RSSRSCZYQVYTTR-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 624.9, ALogP 6.42, HBA 6, HBD 0, PSA 56.75, QED 0.27
Compound (SMILES): COc1ncc(-c2cc(NC(=O)c3csc(C)n3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: YVJCSJHIPSLOHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 458.53, ALogP 3.02, HBA 8, HBD 3, PSA 138.96, QED 0.4
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(C(=O)OC(C)C)CC2)CC1
InChIKey: FREVRLACXOAYAB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 > 9250 nM (pChEMBL 5.033999919891357)
Descriptors: MW 375.51, ALogP 3.67, HBA 5, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cncc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)c1
InChIKey: LWKUASRJTUZHSJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX1 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.46, ALogP 2.63, HBA 7, HBD 0, PSA 117.61, QED 0.54
Compound (SMILES): CCC(CC)c1nn(-c2ccc(F)cc2)c2nc(C)cc(C(=O)O)c12
InChIKey: CRTIOMKZYDEYOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in human HepG2 cells after 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 341.39, ALogP 4.47, HBA 4, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(F)c(F)cc5[nH]4)cn3)CC2)CC1
InChIKey: CETDPWGAGFUEEZ-JCNLHEQBSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 470.52, ALogP 4.92, HBA 5, HBD 2, PSA 91.34, QED 0.53
Compound (SMILES): CN(C)c1ccc2c(c1)c(=O)n(-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)c(=O)n2C
InChIKey: YQKBOUPIOWUMTE-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Antagonist activity at integrin alpha4beta7 expressed in human RPMI8866 cells assessed as reduction in cell adhesion to rat MadCAM incubated for 40 to 60 mins by lactate dehydrogenase assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 555.42, ALogP 3.49, HBA 7, HBD 2, PSA 113.64, QED 0.36
Compound (SMILES): CCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCC)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIKey: NDKLTOGPPLZYPM-NWJWHWDBSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 793.07, ALogP 8.32, HBA 8, HBD 2, PSA 124.6, QED 0.12
Compound (SMILES): Cc1nnc(CNCCN2C(=O)c3cccc4cccc(c34)C2=O)s1
InChIKey: YHPDOCZSFWEMOD-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human beta-N-acetylhexosaminidase using pNP-beta-GlcNAc as substrate by dixon plot analysis
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.42, ALogP 2.39, HBA 6, HBD 1, PSA 75.19, QED 0.56
Compound (SMILES): CCOc1ccc(CNCc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: ZKUCNKYUWVUJCG-SNYZSRNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 461.61, ALogP 3.88, HBA 5, HBD 4, PSA 96.61, QED 0.35
Compound (SMILES): O=C(c1cnn(-c2nc3sccc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: ALEKWKBXDQOCBN-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 397.38, ALogP 2.58, HBA 6, HBD 1, PSA 83.88, QED 0.72
Compound (SMILES): c1cc(-n2cc(CN3CCc4c([nH]c5ccccc45)C3)nn2)c2ccncc2c1
InChIKey: YOCCCENRKHPMQA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human recombinant TRPV1 expressed in CHO-K1 cells co-expressing aequorin incubated for 2.5 mins in presence of ATP followed by capsaicin addition by luminescence assay
Measurement: IC50 = 2156 nM (pChEMBL 5.670000076293945)
Descriptors: MW 380.45, ALogP 3.86, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nc1Cl)N1CCC(C(F)(F)F)CC1
InChIKey: CJAFGDUECQVPOP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.78, ALogP 2.28, HBA 6, HBD 1, PSA 88.29, QED 0.7
Compound (SMILES): Cc1c(C(=O)N2CCN(C)c3ccccc32)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YOGZKRSFMIQLQJ-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 390.45, ALogP 1.85, HBA 6, HBD 1, PSA 87.12, QED 0.72
Compound (SMILES): COc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1
InChIKey: FNIIINBSDZOVDF-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 322.32, ALogP 2.97, HBA 5, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): c1ccc2[nH]c(CNCC[C@@H]3C[C@H]3c3c[nH]cn3)nc2c1
InChIKey: HZJHXNKBUJZZBB-VXGBXAGGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 281.36, ALogP 2.57, HBA 3, HBD 3, PSA 69.39, QED 0.61
Compound (SMILES): CCOP(=O)(CCN1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OCCCN(C)C)nc3c2)CC1)OCC
InChIKey: JVJWFTGRPYGCTK-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 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 622.15, ALogP 5.77, HBA 10, HBD 0, PSA 81.01, QED 0.16
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3OC)nc2N1C1CCCC1
InChIKey: XANXBCMPWPUNSZ-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 13.97 nM (pChEMBL 7.860000133514404)
Descriptors: MW 492.62, ALogP 4.41, HBA 7, HBD 2, PSA 99.69, QED 0.59
Compound (SMILES): CC(Nc1nc(-c2ccncc2)nc2cnccc12)C(F)(F)F
InChIKey: PTTKHXBEPPAXSE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 319.29, ALogP 3.45, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCCc2ccccc2-3)c(=O)n(-c2ccccc2)n1C
InChIKey: NBBGGMKVHYTURU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 657.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.49, ALogP 4.27, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): CC(Oc1cc(CC2Sc3ncccc3C2=O)c(Br)c(F)c1O)c1cnc(Cl)nc1
InChIKey: IROIOMNTRNRSFY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 510.77, ALogP 5.17, HBA 7, HBD 1, PSA 85.2, QED 0.47
Compound (SMILES): NC(=S)c1cc(-c2c[nH]c3ccccc23)ccc1N
InChIKey: PZDCLTDHMXIPSE-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 267.36, ALogP 3.05, HBA 2, HBD 3, PSA 67.83, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1
InChIKey: HQKDEGARCINGKJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 358.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 398.51, ALogP 5.62, HBA 3, HBD 2, PSA 58.95, QED 0.46
Compound (SMILES): COc1cccc(Cn2cc(CCc3ccc(C(=O)/C=C/c4ccccc4)cc3)nn2)c1
InChIKey: FNLAPXQVJMCRMP-GHRIWEEISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 423.52, ALogP 5.02, HBA 5, HBD 0, PSA 57.01, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN=C=S)cc3F)nc2n1C1CCCC1
InChIKey: BFOVXCGFLRZNCR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.64, ALogP 4.74, HBA 8, HBD 2, PSA 104.51, QED 0.23
Compound (SMILES): O=C(NO)[C@@H]1CCCN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: QRQKVQCDKFEWSW-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 433.51, ALogP 2.03, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): COc1ccc(C2CCN(C(=O)c3ccc(NC(=O)c4sc5ccccc5c4Cl)c(C(=O)O)c3)CC2)cc1
InChIKey: FWPQWJNCCMPCAD-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.05, ALogP 6.53, HBA 5, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): Cc1c(C(=O)CC#N)oc2ccc(Br)cc12
InChIKey: ZPJIZRNFJNXHPI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 278.11, ALogP 3.6, HBA 3, HBD 0, PSA 54, QED 0.79
Compound (SMILES): C=CS(=O)(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIKey: SHDGNKYLFPKRBW-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 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 507.58, ALogP 3.38, HBA 8, HBD 5, PSA 150.13, QED 0.22
Compound (SMILES): C[C@]1(O)CC[C@@H](c2ccc(O)cc2)CC1
InChIKey: CBGVEQAGUMQTQB-BJHJDKERSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human GST-tagged estrogen receptor beta ligand binding domain after 1 hr by TR-FRET assay
Measurement: EC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 206.28, ALogP 2.8, HBA 2, HBD 2, PSA 40.46, QED 0.74
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cccnc1
InChIKey: MVUXSAGLLJPWRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.36, ALogP 1.24, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCCO)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIKey: FWLJYLWGRSXVPM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human full-length ERalpha expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 442.53, ALogP 5.49, HBA 3, HBD 1, PSA 54.37, QED 0.37
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(-c5ccc(-c6cn(CCOCCOCCOc7ccc(-c8oc9ccccc9c(=O)c8OCc8cccc(C(=O)OC)c8)cc7)nn6)cc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: RIOHEKHDEXVZMU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1245.31
Compound (SMILES): COc1ccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)cc1
InChIKey: MJSOORUEJOIQEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.57, ALogP 6.01, HBA 7, HBD 2, PSA 84.53, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCC(n3ccc(C#N)c3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FQQBPJJTTMDOMI-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 = 1 nM (pChEMBL 9)
Descriptors: MW 416.45, ALogP 1.67, HBA 8, HBD 1, PSA 117.01, QED 0.55
Compound (SMILES): COC[C@@H]1NC(=O)c2ccccc2OCCCCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: JZHQSEBBDOFWFL-RRRPKEFSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 623.75, ALogP 2.75, HBA 8, HBD 3, PSA 144.59, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HQIKQQKBLGAORR-RJDIWARKSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase expressed in Pichia pastoris X-33 cells using NleTDY-pNA as substrate assessed as cleavage of pNA at pH 7.2 and 298 K by spectrophotometry analysis
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1591.79
Compound (SMILES): Cc1cc(Cl)cc(O)c1C(=O)N1CCC2(CCC2)C1
InChIKey: ZDMJGVOYWHACLP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.77, ALogP 3.37, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(NCc1cc(=O)c(O)co1)c1ccccc1
InChIKey: FMDNEDOPPMNARQ-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 245.23, ALogP 1.28, HBA 4, HBD 2, PSA 79.54, QED 0.85
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cn1
InChIKey: GPJAIKVWWFGPGX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant N-terminal His6-tagged PI3K p110alpha (unknown origin) incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 463.46, ALogP 2.27, HBA 9, HBD 1, PSA 102.52, QED 0.73
Compound (SMILES): O=C1N[C@@H](Cc2cc(I)c(O)c(I)c2)C(=O)N[C@H]1Cc1ccc(O)cc1
InChIKey: WDCHBRHAGFFKML-GJZGRUSLSA-N
Target: Cytochrome P450 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A0T9WNE5
Assay: Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis
Measurement: Kd = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 578.14, ALogP 2.08, HBA 4, HBD 4, PSA 98.66, QED 0.42
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CF)CF)c3cc(NC(=O)CCOCCOCCOCCOc4cccc5c4C(O)N(C4CCC(=O)NC4=O)C5=O)ccc23)c1
InChIKey: UYKJBEVTLPPUSQ-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 821.9, ALogP 4.21, HBA 11, HBD 4, PSA 183.68, QED 0.05