lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)Cn2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(F)cc3n2)CC1
InChIKey: HCRLYUIFWYVWBV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.42, ALogP 2.62, HBA 6, HBD 1, PSA 83.36, QED 0.6
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCN(C)CC4)nc3)cc2n1
InChIKey: QKSHFAGPSLVLKJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.61, ALogP 3.26, HBA 7, HBD 1, PSA 86.72, QED 0.5
Compound (SMILES): NC(=O)c1cn(-c2cccc(OC(=O)N3CCN(CCCc4ccccc4)CC3)c2)nn1
InChIKey: KFHSUNDNWPYLLL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by multimode plate reader analysis
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.5, ALogP 2.12, HBA 7, HBD 1, PSA 106.58, QED 0.61
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCO)cc1
InChIKey: GBNGBGOGNZAGPX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 409.56, ALogP 3.7, HBA 7, HBD 3, PSA 88.99, QED 0.37
Compound (SMILES): NCc1ccc(CCO)cc1
InChIKey: AFVFCILZTYPZEK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 151.21, ALogP 0.68, HBA 2, HBD 2, PSA 46.25, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H]2NC(=O)[C@H](CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ZXXLEEZFJQIPDM-JEVPTFKYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to human VEGF (13 to 107 residues) expressed in Escherichia coli Rosetta (DE3) cells assessed as dissociation constant at 20 degreeC by isothermal titration calorimetry analysis
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1972.29
Compound (SMILES): COc1ccc(/C=N/NC2NC(SCC(C)C)=NC(c3ccc(OC)cc3)=C2C#N)cc1
InChIKey: FULMCDDXADXRRG-VULFUBBASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 449.58, ALogP 4.24, HBA 8, HBD 2, PSA 91.03, QED 0.46
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1C
InChIKey: XFEUUMLTAKWOBW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.41, ALogP 2.07, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)NCc1ccccc1
InChIKey: OOIKBEOOHYVFED-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 ATPase activity using ATP as substrate incubated for 10 to 20 mins by Biomol green reagent based ELISA analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.43, ALogP 3.78, HBA 3, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): Cc1cc2n(n1)C(O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1)N2
InChIKey: QYIMBGUTTGZXCZ-PWCSWUJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 346.39, ALogP 2.84, HBA 7, HBD 2, PSA 80.79, QED 0.58
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)O)cc4)nn23)cc1OC
InChIKey: FOGKCXRMQKIHNF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.41, ALogP 3.36, HBA 7, HBD 2, PSA 115.05, QED 0.49
Compound (SMILES): CC(C)c1nn(CC(=O)NC2CCOCC2)c(=O)c2ccc(-c3ccsc3)n12
InChIKey: JWKWDLGNNNPICO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 2.64, HBA 7, HBD 1, PSA 77.63, QED 0.71
Compound (SMILES): c1ccc(CCN2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: IMPPIHCRZLUYDX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 334.51, ALogP 3.87, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)n2[se]c3ccccc3c2=O)c1
InChIKey: JVLLTASFSQVMHH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.22
Compound (SMILES): CC(C)(C)OC(=O)NCCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: QMRMXRPYOBZLJO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 462.51, ALogP 2.34, HBA 8, HBD 2, PSA 119.1, QED 0.45
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ncc2CO)s1
InChIKey: PELMWHJDFSLGCX-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.84, ALogP 2.71, HBA 8, HBD 2, PSA 110.12, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Cc1ccccc1Cl)C(=O)c1cc(F)ccc1F
InChIKey: OMGGVWVXEXANPF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 15110 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.25, ALogP 6.2, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CCNC(=O)Nc1ccc(OC2CCNCC2)c(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c1
InChIKey: JGAXORJGDIXTBA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 454.36, ALogP 4.15, HBA 4, HBD 5, PSA 107.28, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(Cn3ccnc3)c3ccccc32)cc1
InChIKey: ROJNICRFJOKDRL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.43, ALogP 3.43, HBA 5, HBD 0, PSA 56.89, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2ccc(Nc3c4ccccc4nc4ccccc34)cc21
InChIKey: NNPXFGGGBXAKMD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 387.49, ALogP 7.26, HBA 3, HBD 1, PSA 29.85, QED 0.32
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5-c5ccccc5)cc4n3)cc2)CC1
InChIKey: DXIRGMZCSGMYLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.61, ALogP 6.25, HBA 6, HBD 1, PSA 58.87, QED 0.33
Compound (SMILES): COc1ccc(CC(=O)Cc2ccn([C@H]3C[C@@H](C(N)=O)C3)c2)cc1
InChIKey: JWZMXYSZZSYDGV-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 326.4, ALogP 2.29, HBA 4, HBD 1, PSA 74.32, QED 0.85
Compound (SMILES): COc1cc2c(C(=O)C3CCCCC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: DAPUSTNVCHWETO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.54, ALogP 4.84, HBA 6, HBD 0, PSA 60.77, QED 0.52
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)CN1
InChIKey: FMHUAAAQVPKZPP-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 312.32, ALogP 0.58, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cccc(Br)n4)nn3)s2)cc1
InChIKey: MDZZVWNMPVHOCA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 625.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.39
Compound (SMILES): CC(=O)N1CCC(CC(=O)N2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)CC2)CC1
InChIKey: PXBNNUVUBQZPJF-VQQVVXBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 595.8, ALogP 5.38, HBA 4, HBD 2, PSA 84.99, QED 0.46
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=C/NC(=S)NC1CC2CC1C1C=CCC21
InChIKey: VPOJWIBWEJWBKC-SNAWJCMRSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length His-tagged human beta-Catenin assessed as dissociation constant by microscale thermophoresis analysis
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.26, ALogP 4.95, HBA 2, HBD 3, PSA 44.29, QED 0.42
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1\NC(=S)N(C)C1=O
InChIKey: QBGKHNZNVBCBKK-GHXNOFRVSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human HepG2-Lucia AhR cells stably transfected with DRE by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.35, ALogP 2.16, HBA 2, HBD 2, PSA 48.13, QED 0.62
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)[nH]c(C4CC4)nc32)cc1
InChIKey: NGCYLRMXVYXZRX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 JH2 domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 266.3, ALogP 2.29, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): O=C(O)CCc1nc2ccccc2c(=O)n1CC(=O)NCc1ccccc1
InChIKey: QZFFZTYIGSWGJT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 10 mins using N-terminal FITC-labeled LRLRGG as substrate by fluorescence polarization assay
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.39, ALogP 1.73, HBA 5, HBD 2, PSA 101.29, QED 0.66
Compound (SMILES): CCOC(=O)Cc1csc(N2C(=O)CSC2c2ccc(Br)cc2)n1
InChIKey: RCEXPUMTSVOPEE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.35, ALogP 3.79, HBA 6, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): O=C(NCc1cn2cc(CNC(=O)C3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: QZTIQEWVYJBDRT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 458.52, ALogP 2.47, HBA 7, HBD 2, PSA 109.87, QED 0.46
Compound (SMILES): COc1cc(COC(=O)CCc2cc(O)c(NS(=O)(=O)c3cc(F)cc(F)c3)c(O)c2)ccc1O
InChIKey: FVPOYIQZPXIHSK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 overexpressed in HEK293 cells incubated for 1 hr by Fluo-4 AM dye based microscopic analysis
Measurement: EC50 = 40380 nM (pChEMBL 4.389999866485596)
Descriptors: MW 509.48, ALogP 3.57, HBA 8, HBD 4, PSA 142.39, QED 0.25
Compound (SMILES): O=C(O)CC[C@H](Nc1c(N[C@@H](CCCCNC(=O)c2cc(I)cc(C(=O)NCCCC[C@H](Nc3c(N[C@@H](CCC(=O)O)C(=O)O)c(=O)c3=O)C(=O)O)c2)C(=O)O)c(=O)c1=O)C(=O)O
InChIKey: UJCRDJHAGVELIX-CMOCDZPBSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA (unknown origin) assessed as inhibition constant incubated for 60 mins in presence of NAAG
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 998.69, ALogP -0.13, HBA 16, HBD 12, PSA 398.4, QED 0.02
Compound (SMILES): C[C@H]1CCCN1Cc1cc2ncc(NC(=O)c3ccc(-c4cnccn4)cc3F)cc2[nH]1
InChIKey: RNXNTDNVVQGZAU-HNNXBMFYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of 5x6His-tagged ENL YEATS domain (unknown origin) using biotinylated peptide H3K9cr (1 to 20 residues) preincubated for 15 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.49, ALogP 4.4, HBA 5, HBD 2, PSA 86.8, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)c(F)c2F)[C@H]1NC(C)=O
InChIKey: QGTOVWUFQQKCII-SGIRGMQISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.56, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): COc1cccc(Cn2nc3ccccc3c2C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIKey: HKRSWJDWKYXYQV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 415.45, ALogP 3.72, HBA 5, HBD 2, PSA 93.45, QED 0.48
Compound (SMILES): O=C1CC2(CN(CCCc3ccccc3)C2)CN1Cc1ccccc1
InChIKey: ULKBCKKEIJBWMP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 334.46, ALogP 3.35, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cccc2c1C=CC1(CCNCC1)O2
InChIKey: JKJQHURZFRNMLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 215.3, ALogP 2.52, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(F)(F)F)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NN(C[C@@H]1CCNC1=O)C(=O)[C@H](F)Cl
InChIKey: WVYAWTPBTNQNHW-TYXVVTFGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using FAM- KTSAVLQSGFRKMEK-TAMRA as substrate pre-incubated for 1 hr with compound followed by substrate addition measured after 30 mins by FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 619.99, ALogP 1.87, HBA 5, HBD 3, PSA 127.92, QED 0.21
Compound (SMILES): COc1ccc2c(c1)O[C@]1(CC2=O)CN2CCC1CC2
InChIKey: CLJIFNQAEUHJFJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.33, ALogP 2.12, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)NC4CCCNC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: PKFVTGNEAOXFFU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.54, ALogP 5.16, HBA 3, HBD 3, PSA 80.71, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCC4)C3)n2)sn1
InChIKey: OPRMTHPWLRWOPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.87
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cnn(C)c4)c[nH]c3n1)CN(C)CC2
InChIKey: KQLCNXFJBWEHDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.71, ALogP 4.09, HBA 10, HBD 3, PSA 133.3, QED 0.25
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1c[nH]cn1
InChIKey: BUBZNIIVLDDSLY-MLPAPPSSSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using biotinylated histone H4 peptide and [3H]Acetyl-CoA as substrates preincubated for 20 mins followed by substrate addition and measured after 4 hrs by MicroBeta microplate counter analysis
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 296.29, ALogP 1.91, HBA 4, HBD 2, PSA 98.65, QED 0.85
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccccc3n1)n2Cc1ccc(C(=O)O)cc1
InChIKey: ZRFNOGXIUVPGGT-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 7827 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.45, ALogP 1.89, HBA 8, HBD 2, PSA 127.28, QED 0.41
Compound (SMILES): NCCNc1ccnc2c(Cl)cccc12
InChIKey: SBVKOEIOMRACDI-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 221.69, ALogP 2.26, HBA 3, HBD 2, PSA 50.94, QED 0.84
Compound (SMILES): CNc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIKey: BJMCLVQNXHNYOU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.61, ALogP 5.71, HBA 8, HBD 2, PSA 70.9, QED 0.29
Compound (SMILES): COc1cc(C2CCN(CC3CN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)C3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: UFFRQTDXIZTPDM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 841.43, ALogP 6.19, HBA 12, HBD 3, PSA 166.17, QED 0.14
Compound (SMILES): NC(=O)C[C@@H](C#Cc1ccccn1)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: MKKGFNGKPFHOSG-CTNGQTDRSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant AEP (unknown origin) using Z0AAn-Rh110 as peptide substrate measured for 15 to 30 mins by fluorescence assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 514.5, ALogP 2.41, HBA 5, HBD 2, PSA 114.62, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(C(=O)O)nc3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: VCIQCARTIYVZIQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 100.8 nM (pChEMBL 7)
Descriptors: MW 484.3, ALogP 5.48, HBA 8, HBD 2, PSA 119.35, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C)NC1=O
InChIKey: BYJTWFWULWVPBP-LYFRUKFASA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1810.03
Compound (SMILES): Nc1n[nH]c(N=c2c(=O)c3ccccc3c2=O)c1/N=N/c1ccc(O)cc1
InChIKey: TTZRXNJPNQHWRS-QURGRASLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) incubated for 5 to 10 mins by fluorometric analysis
Measurement: IC50 = 61440 nM (pChEMBL 4.210000038146973)
Descriptors: MW 360.33, ALogP 2.09, HBA 8, HBD 3, PSA 146.15, QED 0.48
Compound (SMILES): O=C(O)c1ccnc(C(=O)O)c1F
InChIKey: IEQUQLPYQQVCNF-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal his6-tagged human recombinant JMJD5 (183 to 416 residues) using RPS6 as substrate by SPE-MS analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 185.11, ALogP 0.62, HBA 3, HBD 2, PSA 87.49, QED 0.7
Compound (SMILES): CCC(=O)NC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIKey: MGUWMYZSBBTPMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of UR-NR266 from NLuc-tagged human histamine H3 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 5 mins followed by UR-NR266 addition by furimazine based NanoBRET competition binding assay
Measurement: Ki = 0.2754 nM (pChEMBL 9.5600004196167)
Descriptors: MW 387.57, ALogP 3.43, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2ccc(Cl)cc2)cc1F
InChIKey: NJQXRUMPRFCZTL-SAIXKJTDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 470.81, ALogP 5.33, HBA 5, HBD 2, PSA 99.42, QED 0.2
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1cc2c(s1)OCCn1ncc(CCO)c1-2
InChIKey: PGIVBZHUAPCBOP-WRRDZZDISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 474.53, ALogP 2.69, HBA 7, HBD 3, PSA 88.41, QED 0.53
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCOCOCCCOCCN=[N+]=[N-])[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: CRZVEDVZYSFIST-HSZRJFAPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 622.73, ALogP 4.58, HBA 11, HBD 1, PSA 190.05, QED 0.07
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4cccc(O)c4)nn(C4CCCC4)c3c2)cc1
InChIKey: NGUQCNZRFQHOFS-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 470.57, ALogP 6.68, HBA 5, HBD 2, PSA 84.58, QED 0.3
Compound (SMILES): N#Cc1ccc(-c2ccccc2)cc1OC(=O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIKey: YHECONUSIINGSG-DZUOILHNSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of fluorescent probe DAUDA from FABP3 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 473.53, ALogP 6.03, HBA 4, HBD 1, PSA 87.39, QED 0.27
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(NC(C)CO)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: CHFWYNNEXACTNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.02, ALogP 4.01, HBA 10, HBD 5, PSA 137.83, QED 0.23
Compound (SMILES): Cc1nccc(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC(F)(F)[C@H](C3CC3)N2)c1Cl
InChIKey: NMCXQPBZVFQDAA-FQEVSTJZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 446.89, ALogP 4.86, HBA 6, HBD 2, PSA 68.18, QED 0.6
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2
InChIKey: PVTOXUVLINADAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 8.98 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.59, ALogP 4.02, HBA 6, HBD 2, PSA 76.02, QED 0.54
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(CC#N)CC4)cc3OC)c12
InChIKey: GHQQVSCOBBANBJ-IBGZPJMESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 493.62, ALogP 2.53, HBA 11, HBD 3, PSA 151.03, QED 0.34
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N4CCc5cc(Cn6nc(-c7ccc8oc(N)nc8c7)c7c(N)ncnc76)ccc5C4)nn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: KHMMMZFXKIACGP-NFEXEEMKSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1856.28
Compound (SMILES): CC1(CNCc2ccc3nc(CNC(=O)c4cc(=O)n5ccccc5n4)cn3c2)CC1
InChIKey: OAPOZPWQPSDFPM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.49, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.48
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1OCc1ccccc1)Nc1cccc2c1ccc(=O)n2CCO
InChIKey: JBXAYMPHGSSLNP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin induced intracellular Ca2+ ions by fluorometric imaging plate reader analysis
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 512.49, ALogP 4.31, HBA 6, HBD 3, PSA 105.48, QED 0.33
Compound (SMILES): C[C@@H](c1ccc(C(=O)Nc2ccccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: WGEQYYHQBHIVKV-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 467.57, ALogP 4.42, HBA 6, HBD 2, PSA 93.25, QED 0.39
Compound (SMILES): Clc1ccc(Cn2nnc(-c3cn(Cc4ccccc4)c4ccccc34)n2)cc1Cl
InChIKey: LVKBHMSSDATROY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorochrome-tagged estrogen from human recombinant estrogen receptor-alpha incubated for 2 hr by competitive binding based microplate reader analysis
Measurement: IC50 = 5.826 nM (pChEMBL 8.229999542236328)
Descriptors: MW 434.33, ALogP 5.7, HBA 5, HBD 0, PSA 48.53, QED 0.36
Compound (SMILES): O=C(CCCCNc1cc(N2CCCCCC2)nc(-c2ccccn2)n1)NO
InChIKey: YYYSPQNJJKOVAT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.48, ALogP 3.01, HBA 7, HBD 3, PSA 103.27, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4cc(C(F)(F)F)cn4)cc3C2=O)C(=O)N1
InChIKey: OAYGGDVUNUDPEI-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 442.38, ALogP 0.9, HBA 7, HBD 1, PSA 118.44, QED 0.71
Compound (SMILES): CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1ccccc1
InChIKey: BSISHEWSCGEKCQ-SBHAEUEKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 475.55, ALogP 2.29, HBA 7, HBD 2, PSA 126.45, QED 0.51
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCN(C)[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
InChIKey: XQQWDPYKSGUYNU-QHCPKHFHSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.62, ALogP 3.91, HBA 8, HBD 1, PSA 79.18, QED 0.38
Compound (SMILES): O=c1ccccn1-c1ccc(N[C@H]2CC[C@H](Nc3ncc(Cl)cn3)C2)nc1
InChIKey: MONCSLBNMBXWBY-GJZGRUSLSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Surface Plasmon Resonance (SPR) Assay: Surface plasmon resonance data was collected on a Biacore T200 or 3000 system (GE Healthcare) at 25° C. Streptavidin was immobilized on a CMS (GE Healthcare) or CMD500d sensor chip (XanTec Bioanalytics) using standard amine-coupling chemistry at 25° C. with HBS-N (10 mM HEPES, 0.15 M NaCl, pH 7.4) as the running buffer. Briefly, the carboxymethyl dextran surface was activated with a 12 min injection of a 1:1 ratio of 0.4 M 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC)/0.1 M N-hydroxy succinimide (NHS) at a flow rate of 10 μL/min. For capture of streptavidin, protein was diluted to 0.2 mg/mL in 10 mM sodium acetate (pH 4.5) and captured by injecting 100 μL onto the activated chip surface. Residual activated groups were blocked with a 7 min injection of 1 M ethanolamine (pH 8.5). Avi-tagged PCSK9 protein was captured on the streptavidin surface by injection of 150 μL of protein diluted to 16 μg/mL in HBS-N, 0.05% tween-20, 0.1 mM CaCl2. Typical surface densities obtained were 8000-10000 RU. SPR binding data were obtained using an appropriate dilution series of each compound at a flow rate of 30 μL/ min, with a capture time of 100 s and dissociation times of 300 s. Running buffer for compound binding studies was HBS-N, 0.05% tween-20, 0.1 mM CaCl2, 4% DMSO. Data were corrected for DMSO excluded volume effects. All data were double-referenced for blank injections and reference surface using standard processing procedures and data processing and kinetic fitting were performed using Scrubber software, version 2.0c (BioLogic Software).
Measurement: Kd < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 382.86, ALogP 3.12, HBA 7, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): CN1CCN(c2cccc(NC(=O)c3ccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)cc3)c2)CC1
InChIKey: GBNHXUBTNDBLJA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): Cl.OC[C@H]1N[C@H]([C@H](O)CCCCCCc2ccc(Cl)cc2)[C@@H](O)[C@@H]1O
InChIKey: PHFUMECMIORBCA-GHNBURODSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using p-nitrophenyl-glycoside as substrate by spectrophotometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 357.88, ALogP 1.25, HBA 5, HBD 5, PSA 92.95, QED 0.43
Compound (SMILES): C/N=c1\nc(-c2ccc(OC)c(OC)c2)n(-c2ccc(F)cc2)s1
InChIKey: HFAQPPCUYKHOOH-HTXNQAPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full-length recombinant SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using fluorogenic MCA-AVLQSGFR-Lys (Dnp)-Lys-NH2 substrate preincubated for 10 mins followed by substrate addition measured for 3.5 mins by FRET assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 345.4, ALogP 3.29, HBA 6, HBD 0, PSA 48.64, QED 0.73
Compound (SMILES): Cc1c(C(=O)O)cccc1[C@@H]1C[C@H](CN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.Cl
InChIKey: UEJGNPGEUKIVLL-CHGXLNECSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: JPQHLWWKDYTSCU-CMURFVSUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease preincubated for 30 min followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.56, ALogP 1.77, HBA 5, HBD 3, PSA 131.4, QED 0.5
Compound (SMILES): COc1cccc2c1[C@@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: HYWVELCSGZINQW-ZWKOTPCHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using ATCI as substrate pre-incubated for 10 mins followed by substrate addition measured after 5 mins by microplate reader analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.36, ALogP 2.67, HBA 5, HBD 1, PSA 51.16, QED 0.87
Compound (SMILES): CSc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: BVMLQGGCAZPZLK-LJQANCHMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 490.61, ALogP 4.52, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): O=c1ccc2ccc(OC[C@@H](O)CNCCc3ccc4c(c3)OCO4)cc2o1
InChIKey: CPCBAPDLZUNVMM-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 383.4, ALogP 2.09, HBA 7, HBD 2, PSA 90.16, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1Br
InChIKey: LXRAXEDLYWXRBU-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 437.12, ALogP 6.8, HBA 2, HBD 1, PSA 38.33, QED 0.49
Compound (SMILES): CCOc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: KYDCDPOCMYEPIT-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.43, ALogP 3.13, HBA 5, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C)C5)c(=O)n(-c3ccc(OC)nc3)c2n1
InChIKey: WASKDXZFPYJIHM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 483.53, ALogP 3.05, HBA 10, HBD 0, PSA 100.19, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccnn2C)nc2c1c(C(F)(F)F)nn2-c1ccccc1
InChIKey: MWIIOKOFGGFVMG-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE11A4 (1 to 943 residues) expressed in Sf9 insect cells using cAMP as substrate
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 442.45, ALogP 4.32, HBA 6, HBD 0, PSA 68.84, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: RILWAMJEBMIRGY-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 344.46, ALogP 4.29, HBA 3, HBD 1, PSA 28.4, QED 0.57