lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)Oc1ccccc1C(=O)/C=C/c1ccc(F)cc1
InChIKey: DRLPKTSEZCLKPN-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cells using kynuramine as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 313.33, ALogP 3.78, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1nc(C[C@H](C)[C@@H]2CC[C@@H](C)C[C@H]2O)co1
InChIKey: SNYSRTBQBPQSCX-LIDYCQHCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.72, ALogP 6.51, HBA 5, HBD 1, PSA 75.8, QED 0.1
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCC4CCN(C)C4)nc3)cc2n1
InChIKey: JSLLIOQNJDDJJM-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.54, ALogP 3.58, HBA 6, HBD 1, PSA 83.48, QED 0.64
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: AJQDQXYTMUFRRF-MKYOLNSUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 610.58, ALogP 7.29, HBA 5, HBD 3, PSA 90.9, QED 0.26
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(NCC4CCNCC4)n3)cc2)COC1
InChIKey: DEVUBWQGQBWFHZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 32.37 nM (pChEMBL 7.489999771118164)
Descriptors: MW 451.49, ALogP 4.07, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): O=C(Nc1ncsc1C(=O)NC1(c2ccc(F)cc2)CC1)c1cc(Cl)c(O)c(Cl)c1
InChIKey: VYRAWTCAVCWUFW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.32, ALogP 4.97, HBA 5, HBD 3, PSA 91.32, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4ccc(F)c(F)c4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: NAVCZBYGYNEESQ-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 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 594.03, ALogP 5.75, HBA 9, HBD 4, PSA 134.67, QED 0.18
Compound (SMILES): CN1CCn2c(nc3ccc(-c4cc5cnc(OCC(F)F)nc5n(-c5ccc(OC(F)F)cc5)c4=O)cc32)C1
InChIKey: JSUXSSQWWWHHMC-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 554.5, ALogP 4.49, HBA 9, HBD 0, PSA 87.3, QED 0.27
Compound (SMILES): c1ccc(CC[Se][Se]CCc2ccccc2)cc1
InChIKey: FIUOKBUDUBAHJU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.24
Compound (SMILES): O=C(Nc1cccc(-c2nncn2C2CC2)n1)c1cc(-c2cnn(C3CCC3)c2)cn(Cc2ccccc2F)c1=O
InChIKey: PXUGPXJGFKTLKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 550.6, ALogP 4.86, HBA 9, HBD 1, PSA 112.52, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccnc(-n2ccnc2)n1
InChIKey: SLKVHAZQPTVAAH-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 333.27, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CCN)cc4ccccc43)CC2)CC1
InChIKey: MBGDNZAHCQVNRR-TYKWCNGQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cells membrane incubated for 60 mins by beta liquid scintillation counting method
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 367.58, ALogP 4.99, HBA 3, HBD 1, PSA 34.19, QED 0.81
Compound (SMILES): Cc1cc(Cl)cc(NC(C(=O)c2ccc(Cl)cc2)c2ccc(F)c(Cl)c2)c1
InChIKey: RAOVTRXMAZMBQP-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 = 17360 nM (pChEMBL 4.760000228881836)
Descriptors: MW 422.71, ALogP 7.13, HBA 2, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): Nc1nn(-c2ccc(Cl)c(Cl)c2)nc1C(=O)NCc1ccc(C(=O)NO)cc1
InChIKey: XKRGKWILEXQHMD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.24, ALogP 2.21, HBA 7, HBD 4, PSA 135.16, QED 0.37
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: JVQWDYJXNUOECS-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 441.77, ALogP 3.5, HBA 6, HBD 2, PSA 103.83, QED 0.6
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(C)C)CC4)cc3OC)c12
InChIKey: IECNMGUTZUJUNE-FQEVSTJZSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.66, ALogP 3.41, HBA 10, HBD 3, PSA 127.24, QED 0.37
Compound (SMILES): CN(C)CCN(C)CC(=O)Nc1ccc(-c2ccc3ncn(-c4cccc(NS(C)(=O)=O)c4)c3c2)cc1
InChIKey: WDDNYGCHXCTVCN-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.66, ALogP 3.5, HBA 7, HBD 2, PSA 99.57, QED 0.33
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4F)cs3)cc2)c1
InChIKey: BATUEDKEUWSILK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 513.55, ALogP 5.34, HBA 6, HBD 2, PSA 105.23, QED 0.32
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCOc3ccc4c(c3)C=CN(C)C(=O)[C@@H]4C)ccc21
InChIKey: RZUVKPXJAZFJJR-WOJBJXKFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 460.57, ALogP 5.02, HBA 4, HBD 0, PSA 59.08, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1cccc(C(F)(F)F)c1)CC2
InChIKey: JIEOKCYZFQLPTC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1235 nM (pChEMBL 5.909999847412109)
Descriptors: MW 724.18, ALogP 9.5, HBA 5, HBD 1, PSA 72.8, QED 0.17
Compound (SMILES): CCCNC(=O)CSc1nc(N[C@H](C)CO)c2nn[nH]c2n1
InChIKey: DQEAWWSJAAZUCT-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.4, ALogP 0.16, HBA 8, HBD 4, PSA 128.71, QED 0.4
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)n3nc(SCc4ccc(Cl)cc4)nc3N)cc2s1
InChIKey: ZWRKCNIYLNLXEH-UHFFFAOYSA-N
Target: Lysophospholipase-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UFF7
Assay: Activation of 6XHis-FP-rhodamine-tagged full-length mouse LYPLAL1 expressed in Escherichia coli BL21(DE3) cells preincubated for 60 mins followed by FP-rhodamine probe addition for 30 mins
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 451.99, ALogP 3.96, HBA 9, HBD 1, PSA 103.76, QED 0.46
Compound (SMILES): C[C@H](CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(O)cc4)nn(C4CCCC4)c3c2)cc1
InChIKey: IWSQKFFEJGGURI-LJQANCHMSA-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 > 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 470.57, ALogP 6.68, HBA 5, HBD 2, PSA 84.58, QED 0.3
Compound (SMILES): COc1nnc(NC(=O)c2ccc(N)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: LJJVIGCKORWEIZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 391.84, ALogP 3.11, HBA 8, HBD 2, PSA 112.25, QED 0.51
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2cccc(O)c2)n1
InChIKey: AVEGNXCDMUFZBZ-MRXNPFEDSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 387.5, ALogP 3.57, HBA 6, HBD 2, PSA 74.69, QED 0.84
Compound (SMILES): COc1ccc(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: KRHJQHMWPVTYCU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 529.56, ALogP 4.59, HBA 11, HBD 1, PSA 131.39, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: ZBYLQSZLVTVKFT-SQFISAMPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.28, ALogP 4.52, HBA 4, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F)C2(C)C
InChIKey: SXXDGDQPBHPSPY-IICXDKKESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.53, ALogP 0.5, HBA 6, HBD 3, PSA 133.91, QED 0.42
Compound (SMILES): CC(C)(CO)NCc1cnc2c(N3CCc4c(-c5ccc6c(c5)OCCO6)cccc43)ncnc2c1
InChIKey: DBCVSUFQPGERDC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.57, ALogP 4.02, HBA 8, HBD 2, PSA 92.63, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1C[C@H](c2ccc(CCNCC34CC(F)(C3)C4)cc2)[C@@H](O)[C@H]1O
InChIKey: LOGVUKRPUBXIFN-BEJSLZBBSA-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 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 530.44, ALogP 3.25, HBA 7, HBD 4, PSA 109.22, QED 0.35
Compound (SMILES): CC[C@H](CO)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: MFLKPCAUPXBTPC-CGYDICSFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.39, ALogP 1.48, HBA 6, HBD 3, PSA 86.61, QED 0.75
Compound (SMILES): N#Cc1ccc(COc2cccc(N3C=NN(Cc4nc5c(C6CC6)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIKey: HBGYDZZEMOQADU-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as effect on intracellular cAMP accumulation incubated for 30 mins by LANCA ultra cAMP assay
Measurement: EC50 = 0.338 nM (pChEMBL 9.470000267028809)
Descriptors: MW 595.64, ALogP 4.65, HBA 10, HBD 1, PSA 129.1, QED 0.28
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1F
InChIKey: FVQOEFCQCLPHPB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.85, ALogP 4.63, HBA 6, HBD 1, PSA 82.06, QED 0.48
Compound (SMILES): COc1cccc(C(O)(c2ccc(Cl)cc2)c2cncnc2)c1Cl
InChIKey: CWERAFKONKWKCP-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 = 4295.36 nM (pChEMBL 5.369999885559082)
Descriptors: MW 361.23, ALogP 4.08, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCOCC4)ccn23)cc(OC)c1C(=O)NCC(F)(F)F
InChIKey: INDWAJWLSOYKGH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 464.44, ALogP 3.15, HBA 7, HBD 1, PSA 77.33, QED 0.6
Compound (SMILES): CCC(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: DVTQNORYODPUEY-PXYINDEMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.87, ALogP 5.55, HBA 4, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIKey: KJXSIXMJHKAJOD-GICMACPYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal full length GST-tagged SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) by using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH as fluorogenic substrate preincubated with compound for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): CO[C@@H](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: AKDDFJQZKGAQEM-WLYDTMPLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.61, ALogP 3.07, HBA 5, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): COc1ncc(-c2ccc3ncc(C#N)c(N4CCOCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: SEBHGEYNGDJWAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged recombinant human P13Kalpha incubated for 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 439.5, ALogP 2.39, HBA 8, HBD 1, PSA 117.44, QED 0.64
Compound (SMILES): COc1ccc(OCCCN(CCCCC2(O)CC2)CCCCC2(O)CC2)cc1
InChIKey: YQFLTVKADSIPSD-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Modulator activity at wild type RyR2 (unknown origin) expressed in HEK293T co-expressed with R-CEPIA1er assessed as decrease in RyR2-mediated calcium leak in presence of calcium chloride by time-lapse fluorescence analysis
Measurement: EC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 405.58, ALogP 4.16, HBA 5, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): C[C@](O)(Cn1cc([N+](=O)[O-])c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IFNCWHABWKHOMP-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.35, ALogP 3.97, HBA 6, HBD 2, PSA 121.19, QED 0.35
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cccc(-c4ccccc4)c3[nH]2)COc2ccccc21
InChIKey: OWRZWTYYHCTHDB-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIPK3 (unknown origin)
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 411.46, ALogP 3.99, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCOCC5)n4)cc3OC)nc2N1C1CCCC1
InChIKey: SFYYLBLKRNQYSN-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 548.65, ALogP 3.62, HBA 11, HBD 1, PSA 121.98, QED 0.44
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FKIAEAUHENYVAF-VHSDEJCKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 177.5 nM (pChEMBL 6.75)
Descriptors: MW 561.64, ALogP 2.53, HBA 11, HBD 4, PSA 144.01, QED 0.23
Compound (SMILES): FC(F)Oc1cc(-n2cc(CNc3ccccn3)nn2)ccc1Cl
InChIKey: QVFZWKFTJHULNK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 351.74, ALogP 3.53, HBA 6, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4ccc(C(F)(F)F)cc4)nn(C4CCCC4)c3c2)cc1
InChIKey: NMLWIDMJOKPQJJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.57, ALogP 7.99, HBA 4, HBD 1, PSA 64.35, QED 0.25
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@@H](O)CNCCCc3ccccc3)cc2O1
InChIKey: IVTGESYDUUOLAY-SFHVURJKSA-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 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.49, ALogP 3.39, HBA 5, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NC1CCN(C)CC1
InChIKey: GMUNBXUQWNCTNG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.74, ALogP 4.92, HBA 9, HBD 1, PSA 94.4, QED 0.3
Compound (SMILES): Cc1c(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)c(C#N)c2n1CCC2
InChIKey: IAPIUNQNPKACGN-FNORWQNLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.34, ALogP 3.12, HBA 6, HBD 1, PSA 109.16, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CN2CCN(c3ccnc(-c4ccc(N5CCOCC5)cc4)c3)CC2)cc1
InChIKey: KJIPHHREWQVMGN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.58, ALogP 3.03, HBA 7, HBD 2, PSA 81.17, QED 0.42
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CO[C@H](C)C2)s1
InChIKey: NJXCJEQFWHPMHW-NEPJUHHUSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 461.93, ALogP 3.77, HBA 9, HBD 1, PSA 108.35, QED 0.55
Compound (SMILES): Cn1nc(CNC(=O)c2ncsc2NC(=O)c2cc(Cl)c(O)c(Cl)n2)c2ccccc21
InChIKey: CLAZLWILBRLDTM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.33, ALogP 3.62, HBA 8, HBD 3, PSA 122.03, QED 0.38
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCCN(C)CC3)CC2)n1
InChIKey: QKSKLXSTBONJJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.57, ALogP 2.35, HBA 7, HBD 0, PSA 78.6, QED 0.73
Compound (SMILES): CC1(COc2cccc(Nc3ncc(C(F)(F)F)c(NCC4CCNCC4)n3)c2)COC1
InChIKey: MIJULQJPNQAZDF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.49, ALogP 4.07, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChIKey: ASDDBOPVIMTACQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Tight binding inhibition of recombinant mouse full-length C-terminal His-tagged HSD17B13 assessed as inhibition constant by morrison equation
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 351.33, ALogP 1.7, HBA 7, HBD 1, PSA 77.12, QED 0.78
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: FWXWVEWQEFEFKR-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 634.76, ALogP 4.6, HBA 8, HBD 0, PSA 88, QED 0.17
Compound (SMILES): O=C(O)c1ccc2c(Br)cc(Br)c(O)c2n1
InChIKey: MIJDZVONZJIFSL-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.96, ALogP 3.16, HBA 3, HBD 2, PSA 70.42, QED 0.83
Compound (SMILES): CC(C)(C)SSC[C@@H](NC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)Nc1nc2cc(O)c(O)cc2s1
InChIKey: HHRKBOSMWRYDQL-CQSZACIVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-AMC as substrate by fluorometric analysis
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 585.66, ALogP 5.81, HBA 10, HBD 4, PSA 136.27, QED 0.19
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(COC3)C2)cc1
InChIKey: RGJOLKSVPANWNM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 (unknown origin)
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 346.43, ALogP 3.67, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1CCC2(CC1)CC(N(C)C1CC3(COC3)C1)CO2
InChIKey: HWCJJJRMJUZYTP-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP derived from HEK293T cells using zymosterol-d5 as substrate preincubated for 30 mins followed by substrate addition measured after 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.55, ALogP 2.23, HBA 7, HBD 0, PSA 84.86, QED 0.64
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: ZNJIRQMCOQXGAV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 44.52 nM (pChEMBL 7.349999904632568)
Descriptors: MW 474.03, ALogP 5.39, HBA 4, HBD 1, PSA 44.29, QED 0.4
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@](C)(O)C2)s1
InChIKey: BIQWDICZXSFGEP-DMZKTXOQSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.99, ALogP 4.29, HBA 9, HBD 2, PSA 119.35, QED 0.49
Compound (SMILES): O=c1c2c(O)c(O)c(O)cc2nc(-c2ccccc2)n1-c1ccccc1
InChIKey: PNPMYLKONYDRLR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 346.34, ALogP 3.17, HBA 6, HBD 3, PSA 95.58, QED 0.48
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3cc(=O)n4ccccc4n3)nc2c1
InChIKey: BSQAYCYFSCLMCL-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 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.35, ALogP 1.58, HBA 6, HBD 1, PSA 80.77, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCc4ccsc4C3)cc2)[C@H]1NC(C)=O
InChIKey: GLOMPKUONGHWLJ-ZWEKWIFMSA-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 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 511.69, ALogP 4.26, HBA 6, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): O=C(NC1(c2ccc(F)cc2)COC1)C1CC12CCc1ccc(F)cc12
InChIKey: YANMYIWNXPXAHN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.38, ALogP 3.21, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(=O)N1CCC(N2C(=O)[C@]3(C)COCCN3c3nc(-c4cccc5[nH]ccc45)ncc32)CC1
InChIKey: DMJNPFVKLJNTLB-VWLOTQADSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 460.54, ALogP 2.58, HBA 6, HBD 1, PSA 94.66, QED 0.63
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1ccc(Cl)c(Cl)c1
InChIKey: FARGFSRFOMSQQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 325.19, ALogP 4.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(C)n1nc(CC(=O)Nc2ccncn2)c(=O)c2ccc(Br)cc21
InChIKey: LCKMCJXBTXOWLD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.25, ALogP 2.71, HBA 6, HBD 1, PSA 89.77, QED 0.73
Compound (SMILES): O=C(NC1CC2(C1)CC(C(=O)O)C2)c1c2ccccc2nn1Cc1ccc(C(F)(F)F)cc1
InChIKey: XFRCATPAQDPPOZ-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.45, ALogP 4.48, HBA 4, HBD 2, PSA 84.22, QED 0.59
Compound (SMILES): CCCC(C)n1ccc2c(C(=O)NCc3c4c(c(C)[nH]c3=O)CCCC4)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: AVERTXLMDDOWMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 551.69, ALogP 5.65, HBA 5, HBD 3, PSA 104.68, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1c(=O)n(C)c3ccccc31)CC2
InChIKey: FKMMUKDTVNOKQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 395.5, ALogP 3.2, HBA 6, HBD 0, PSA 48.63, QED 0.58
Compound (SMILES): Cc1cccc(-c2nc(Oc3ccc4ncsc4c3)c3ccccc3n2)n1
InChIKey: UUQBPHXOVYOVIA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 370.44, ALogP 5.4, HBA 6, HBD 0, PSA 60.79, QED 0.43
Compound (SMILES): Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O
InChIKey: JMHAEPDWKOSCPH-RJYGXOMWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 500.59, ALogP 4.4, HBA 5, HBD 3, PSA 90.48, QED 0.34
Compound (SMILES): O=C(Cn1ccc(-c2cccc(Cl)c2)cc1=O)Nc1ccc(-c2nnn[nH]2)cc1
InChIKey: WHBYYFJKWBIFQJ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.83, ALogP 2.99, HBA 6, HBD 2, PSA 105.56, QED 0.53
Compound (SMILES): O=C(NCc1cn2cc(CNC[C@H]3C[C@H]4CC[C@@H]3C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: MMLGAYHDYXPLRA-DFQSSKMNSA-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 = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 456.55, ALogP 2.8, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCC(C(=O)NC(CO)(CO)CO)CC1
InChIKey: ZRVSWKFZQDQZMC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 597.11, ALogP 3.5, HBA 8, HBD 4, PSA 120.72, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3ccc(C(=O)NCCN4CCCCC4)cc3)CC2)s1
InChIKey: KLUGBNNWPMZBRD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.73, ALogP 3.26, HBA 8, HBD 2, PSA 93.7, QED 0.4
Compound (SMILES): COC1(CN2CC[C@H](c3c(C)nn4cc(C(=O)NCC5CC5)ccc34)[C@@H](C)C2)CCOCC1
InChIKey: YXOIRFKEJPJYGP-AVRDEDQJSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Binding affinity to human his-tagged recombinant YEATS4 expressed in Escherichia coli assessed as inhibition constant using biotin tagged lysine 27-crotonylated histone H3 peptide as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by FRET analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.62, ALogP 3.4, HBA 6, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2nccc3ncccc23)CC1)c1c(F)cccc1Cl
InChIKey: RQQPAHIQDMZMKL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor expressed in HEK293 cells incubated for 5 mins followed by Bz-ATP addition measured after 3 mins by fluorescence based assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 562.02, ALogP 5.83, HBA 7, HBD 1, PSA 80.24, QED 0.29
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1NCCCC(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: WWSHLNHEATVKBJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 600.6, ALogP 3.58, HBA 9, HBD 4, PSA 158.19, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(N)cc3)c2)c(Cl)c1
InChIKey: UKROYJHFBHSTHS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 435.33, ALogP 4.9, HBA 4, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): O=S(=O)(Oc1cccc(C(F)(F)F)c1)C1CC2OC1C(c1ccc(-n3ccnc3)cc1)=C2c1ccc(O)cc1
InChIKey: YBOGYVLQPXXUHI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 554.55, ALogP 5.46, HBA 7, HBD 1, PSA 90.65, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccc(OC(C)C)c(C#N)c3)c(Cl)c2)cc1
InChIKey: FITHLNWDMQDPRR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 531.46, ALogP 6.29, HBA 5, HBD 1, PSA 96.26, QED 0.37
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2ccccc2)cc1F
InChIKey: RKFQDGRICBSGOO-CMHHUMAZSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH incubated for 30 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.36, ALogP 4.68, HBA 5, HBD 2, PSA 99.42, QED 0.23
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(F)c(F)c1
InChIKey: OVJZYAJJOZIRCM-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.36, ALogP 2.61, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Nc1ccc(Nc2nc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3scc(C4=CCCCC4)c3n2)cn1
InChIKey: YJLZNRXIUFCVFH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 5098 nM (pChEMBL 5.289999961853027)
Descriptors: MW 547.71, ALogP 5.9, HBA 9, HBD 3, PSA 126.13, QED 0.26
Compound (SMILES): Cc1cc(-c2cc(Cl)ncc2OC(F)F)c(C(=O)Nc2nnc(O[C@@H]3CCOC3)s2)cn1
InChIKey: AGYOTAOCMQQXID-SNVBAGLBSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 483.88, ALogP 3.98, HBA 9, HBD 1, PSA 108.35, QED 0.5
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: VTERPBPEPKJZGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.51, ALogP 6.13, HBA 6, HBD 1, PSA 65.9, QED 0.38
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ccc(C#N)cn3)cc2)cc1N(C)C
InChIKey: HWJYARYTOPAZKZ-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as NADPH consumption using alpha-KG as substrate measured after 60 mins
Measurement: IC50 = 6319 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.58, ALogP 4.82, HBA 7, HBD 3, PSA 110.15, QED 0.42
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5cc(NC(=O)C6CC6)ncn5)cc24)CCCCC3)C1
InChIKey: WHHHELMURHCMDD-FERBBOLQSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 14.74 nM (pChEMBL 7.829999923706055)
Descriptors: MW 442.57, ALogP 3.85, HBA 6, HBD 2, PSA 97.03, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(-c2cc(I)c3c(c2)CCC(C)(C)O3)nc1C
InChIKey: DAEVNKAIKDHEDN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO measured after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.33, ALogP 5, HBA 5, HBD 0, PSA 48.42, QED 0.48
Compound (SMILES): O=C(O)c1cccc(OCc2cccc(F)c2)c1
InChIKey: PBEUDJJYJYWQOV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 246.24, ALogP 3.1, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): c1ccn2c(-c3nccc(NCC4CCN(C5CCCC5)CC4)n3)cnc2c1
InChIKey: WRPUDWWMWPNEQE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human KIT V654A mutant using polyGT and ATP as substrate preincubated for 20 mins followed by substrate addition and measured after 240 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.51, ALogP 3.86, HBA 6, HBD 1, PSA 58.35, QED 0.73
Compound (SMILES): Nc1ccc2c(OCCOCCOc3cc(-c4ccccc4)cc4nc(N)ccc34)cccc2n1
InChIKey: DGZFAUSKFUFLAA-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.54, ALogP 5.09, HBA 7, HBD 2, PSA 105.51, QED 0.29