lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NCCCCNC(=O)NCC1CCOCC1
InChIKey: VPWNMOZEWZMDOE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.47, ALogP 1.58, HBA 5, HBD 3, PSA 97.92, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CC4)n3)cc2)CC1
InChIKey: MGOUDXCDMGRIOV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 467.55, ALogP 2.36, HBA 8, HBD 0, PSA 97.63, QED 0.55
Compound (SMILES): Fc1cc(NC2=NCCC3(CC3)O2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: NZRYGKHOBYPCMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.42, ALogP 5.95, HBA 5, HBD 2, PSA 71.53, QED 0.46
Compound (SMILES): O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: HJUTVXHKOHALAW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 499.04, ALogP 5.19, HBA 4, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): COc1cc2oc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c2cc1/C=C/C(=O)NO
InChIKey: ZXOXKIOFXMKZAL-VOTSOKGWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 (1 to 1215 resides) extracted from Sf9 cells using fluorogenic HDAC as substrate by fluorescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 441.44, ALogP 3.53, HBA 8, HBD 2, PSA 116.46, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)c1cn(-c2cc(C(F)(F)F)ccn2)nn1
InChIKey: JRMLTYBLQKCPLC-GFCCVEGCSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 170.9 nM (pChEMBL 6.769999980926514)
Descriptors: MW 522.53, ALogP 3.7, HBA 9, HBD 1, PSA 119.73, QED 0.41
Compound (SMILES): Cc1cccc(Cc2cc(=O)[nH]c(OC3CCCCC3)n2)c1
InChIKey: CXBJBBHZXGCAAJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity incubated for 30 mins by liquid scintillation method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 298.39, ALogP 3.38, HBA 3, HBD 1, PSA 54.98, QED 0.94
Compound (SMILES): COc1nc(O[C@H]2C[C@@H]2c2cccc(-c3ccccc3)c2C)ccc1CN[C@H](CO)C(=O)O
InChIKey: FRMXGBIRYSFFIW-ZLNRFVROSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.52, ALogP 3.54, HBA 6, HBD 3, PSA 100.91, QED 0.44
Compound (SMILES): CC(OCc1cc(O)cc(OCC2CCCCO2)n1)c1ccccc1
InChIKey: VCHCHUZEACJRQU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.42, ALogP 4.01, HBA 5, HBD 1, PSA 60.81, QED 0.82
Compound (SMILES): CC(C)n1ccc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: MMPSDZURSJKDME-HHHXNRCGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.51, ALogP 3.37, HBA 4, HBD 2, PSA 102.37, QED 0.84
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCc1ccncc1
InChIKey: VOYALKSGPDMCJA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged human recombinant MNK1 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.8, ALogP 3.49, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1C(F)(F)F
InChIKey: LDPAKKGSWIDLIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 4967 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.53, ALogP 4.91, HBA 7, HBD 4, PSA 117.9, QED 0.28
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3c(ccn3C)n2)n1
InChIKey: ITWYGLJLQWOAKN-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.76, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): O=c1cccccc1OCCCCCBr
InChIKey: LXIULYXHHQTLOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 271.15, ALogP 2.99, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): COc1cccc(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1F
InChIKey: XWNTVAXLKIQWJO-KPKJPENVSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.52, ALogP 4.59, HBA 4, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: DCTGWLFZHKESOY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 383.41, ALogP 4.3, HBA 6, HBD 2, PSA 96.7, QED 0.48
Compound (SMILES): CCN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: LBKYSWSHOQCXAH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.01, ALogP 4.15, HBA 7, HBD 4, PSA 114.52, QED 0.38
Compound (SMILES): O=C(c1ccc(N2CC[C@H](O)C2)nn1)N1CCC2(CCOCC2)C1
InChIKey: LOFQZUJWGAXPKK-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.4, ALogP 0.69, HBA 6, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)[C@H]4CCCO4)CC3)C2=O)c(F)c1
InChIKey: OWJWCGCZPHLOMP-JOCHJYFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 496.54, ALogP 2.29, HBA 6, HBD 2, PSA 102.42, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: LCROPMLRZQFDHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.96, ALogP 6.32, HBA 5, HBD 0, PSA 45.4, QED 0.3
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCc3ccccc3F)cc12
InChIKey: MEXVVWQMYPNFCY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 336.32, ALogP 4.37, HBA 4, HBD 1, PSA 59.67, QED 0.45
Compound (SMILES): CCCOc1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIKey: MAPYKWYIIIXQQN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.28, ALogP 3.44, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5cc(O)cc6ccccc56)c3C)COC(C)(C)C4)C2)C1
InChIKey: VWZSDRZHJLCNPV-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant His-tagged GDP-bound human KRAS G12C/C118A mutant (1 to 169 residues) (unknown origin) extracted by Escherichia coli assessed as SOS1-catalyzed GDP-GTP exchange preincubated for 2 hrs followed by SOS1 and GTP addition for 30 mins and measured after 45 mins of GST-tagged c-RAF addition by luminescence based Alphascreen assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 483.61, ALogP 4.99, HBA 5, HBD 1, PSA 65.9, QED 0.53
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1nnn[nH]1
InChIKey: DYKOLBCQMNZERQ-NEWJYFPISA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.62, ALogP 2.55, HBA 6, HBD 4, PSA 124.69, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC)cc(CCCCC)cc1OCCOCCOCCOCCOc1cc(CCCCC)cc(OC)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: NVRIUJRVJXUUKI-LZCGGXSTSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-pentazocine from human Sigma 2 receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 815.19, ALogP 12.71, HBA 7, HBD 0, PSA 64.61, QED 0.06
Compound (SMILES): N#Cc1ccc(Nc2nccc(/C(=N/N)c3ccc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: TUTPPQFGVXIBNK-IWBSIUBASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.45, ALogP 4.48, HBA 7, HBD 2, PSA 123.77, QED 0.27
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1
InChIKey: HSPQJQFVTHHXMB-QGMBQPNBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 1 hr by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.73, ALogP 2.29, HBA 5, HBD 1, PSA 80.65, QED 0.41
Compound (SMILES): CC(=O)N1CCN(CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: BPEFQVVLWRBJGP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 572.75, ALogP 4.59, HBA 8, HBD 0, PSA 79.87, QED 0.23
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)Nc1cnn(C2CCNCC2)c1.Cl
InChIKey: JAYICZBYMQONQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 534.62, ALogP 5.35, HBA 7, HBD 4, PSA 117.9, QED 0.23
Compound (SMILES): C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)C[C@@](C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)O
InChIKey: WOAOVYIRRFOGFW-VSJVDYLKSA-N
Target: Sterol 24-C-methyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O74198
Assay: Inhibition of Candida albicans SC5314 Erg6
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 630.86, ALogP 6.93, HBA 6, HBD 4, PSA 141.36, QED 0.13
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: APYVBNVBTSTFAG-IPJJNNNSSA-N
Target: Far upstream element-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92945
Assay: Binding affinity to recombinant full-length KSRP (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 17660 nM (pChEMBL 4.75)
Descriptors: MW 617.58, ALogP 2.44, HBA 8, HBD 4, PSA 151.29, QED 0.2
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CC[C@@H]4CCC[C@H](C3)N4)nc2cc1OCCCN1CCCCC1
InChIKey: ABGMRLNKAMWUOF-IZZNHLLZSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 593.82, ALogP 4.06, HBA 9, HBD 1, PSA 86.3, QED 0.43
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(S(=O)(=O)C(=O)c2ccc(F)cc2)c2ccc(Br)cc12
InChIKey: ROZGXNXEBREKCZ-IUXPMGMMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by strand transfer activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.27, ALogP 3.27, HBA 7, HBD 2, PSA 130.74, QED 0.32
Compound (SMILES): COCCN1CN(Cc2ccccn2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: LJWLTXAXGYAGQK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 499.47, ALogP 1.35, HBA 8, HBD 2, PSA 117, QED 0.48
Compound (SMILES): O=c1[nH]ccc(NC2CCOCC2)c1-c1nc2cc(F)ccc2[nH]1
InChIKey: PQQBHPOVYKMAOU-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 37510 nM (pChEMBL 4.429999828338623)
Descriptors: MW 328.35, ALogP 2.65, HBA 4, HBD 3, PSA 82.8, QED 0.69
Compound (SMILES): O=C(NNCCF)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: XEFVYBTYRPAIBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 388.45, ALogP 4.11, HBA 4, HBD 2, PSA 57.26, QED 0.49
Compound (SMILES): NC(=O)CNC(=O)CN(CCO)C(=O)CN[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: OEYZDOSFCGCRJK-HNNXBMFYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 726.31, ALogP 0.31, HBA 8, HBD 6, PSA 174.45, QED 0.15
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(F)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WBHVGCKJMSEHGQ-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 118.4 nM (pChEMBL 6.929999828338623)
Descriptors: MW 470.49, ALogP 1.88, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)CCCN3CCC(C)(C)C(NC(=O)[C@@H](N)CCCn4ccnc4N)C3)CC1)C(C)(C)C1Nc3cc(C#N)ccc3C1C2=O
InChIKey: RIKDMSIVJDVHGY-HDWDQKKHSA-N
Target: Sequestosome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13501
Assay: Inhibition of biotin-labeled Halo/His-tagged p62 (unknown origin) incubated for 30 mins by AlphaLISA competition assay
Measurement: IC50 <= 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 777.03, ALogP 4.4, HBA 11, HBD 4, PSA 178.64, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: VCJQPDXBDAEJAD-VXKWHMMOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 3.08, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): Fc1cccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: FMCSCAIMBMSNPT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: RBABKLRROPRWDJ-GOSISDBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 516.58, ALogP 3.27, HBA 6, HBD 4, PSA 133.99, QED 0.37
Compound (SMILES): O=C(O)[C@H](CS(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: INLPZFICJCUUOT-ZTPFDXHGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured every 5 secs for 10 mins by fluorimetry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 648.83, ALogP 8.03, HBA 7, HBD 2, PSA 98.5, QED 0.14
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)Nc1c[nH]c2ccc(F)cc12
InChIKey: PIGOFLOGRKTYJK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.27, ALogP 4.91, HBA 3, HBD 3, PSA 75.38, QED 0.54
Compound (SMILES): CCCc1cc(O)cc(OCC2Oc3ccccc3O2)n1
InChIKey: DTLSBRGTJSPKRM-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.31, ALogP 2.92, HBA 5, HBD 1, PSA 60.81, QED 0.92
Compound (SMILES): CC(C)N1NCn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C1=O
InChIKey: VOYUXQOBBFFLPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 392.36, ALogP 1.09, HBA 6, HBD 3, PSA 103.67, QED 0.72
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4cc(Cl)ccn4)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: RRLVWYDNIVCNDY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 480.86, ALogP 4.48, HBA 7, HBD 0, PSA 86.03, QED 0.39
Compound (SMILES): CNC1=NC(=O)C2(CCc3ncccc32)c2cc(C3CC3)ncc21
InChIKey: XVNOIIYEEUTKBS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 318.38, ALogP 2.09, HBA 4, HBD 1, PSA 67.24, QED 0.87
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cscn4)CC3)C2)C1
InChIKey: IEKRTRQYXBFMKT-QGZVFWFLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Modulatory activity at M4 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 445.56, ALogP 3.48, HBA 7, HBD 0, PSA 61.8, QED 0.72
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1cccc2ccccc12
InChIKey: JXYBIAOUNPMDMD-QGZVFWFLSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 760.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 478.52, ALogP 5.5, HBA 4, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)n3cnc(-c4cccnc4)n3)c2)CC1
InChIKey: COAKVLIUHHOTOC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP 2.55, HBA 9, HBD 0, PSA 110.52, QED 0.39
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1F)CN2c1ccccc1
InChIKey: QBNHWYMXPFCZTH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 412.46, ALogP 2.22, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1OC
InChIKey: WYGPKFCKUBHOQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 327.38, ALogP 3.39, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC(=O)Nc1cccc2[nH]cc(CCN(C)C)c12
InChIKey: BLVHOMQHICFAOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.33, ALogP 2.23, HBA 2, HBD 2, PSA 48.13, QED 0.87
Compound (SMILES): Cc1cccc(/C=C/C(=O)Nc2ccc3[nH]cc(C(N)=O)c3c2)c1
InChIKey: DLTCRGOAZVGAES-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.36, ALogP 3.23, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COCCNc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(O)CCC2)n1
InChIKey: JZXNHALBHYFXSV-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 361.37, ALogP 2.22, HBA 7, HBD 3, PSA 92.19, QED 0.64
Compound (SMILES): COc1cc2nc(CN3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)[nH]c2cc1Cl
InChIKey: DQSBKYYHPPSULB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.92, ALogP 3.38, HBA 7, HBD 1, PSA 92.17, QED 0.5
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cccc(-c3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)c2)c1
InChIKey: JVZAXROFJVYDEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 3035 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.52, ALogP 3.45, HBA 6, HBD 2, PSA 119.97, QED 0.49
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCCC(O)C3)n2)C1
InChIKey: MDCLEARWJFOWMM-ILPYMAIGSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 554.7, ALogP 2.4, HBA 11, HBD 2, PSA 127.66, QED 0.57
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: JXVUHIMUHLDZDH-VABKMULXSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 693.83, ALogP -0.03, HBA 9, HBD 10, PSA 284.15, QED 0.03
Compound (SMILES): C#CCCC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: KDFRELPSMAGELJ-LHEWISCISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 820.86, ALogP 7.05, HBA 9, HBD 7, PSA 236.05, QED 0.04
Compound (SMILES): C=CCn1c(=N)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: WXMKFWYPROXNGG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 499.62, ALogP 3.01, HBA 10, HBD 3, PSA 111.12, QED 0.34
Compound (SMILES): C=CS(=O)(=O)N1CCN(c2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1
InChIKey: YJOUXAWMZZKWEA-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 453.53, ALogP 2.58, HBA 9, HBD 2, PSA 126.57, QED 0.55
Compound (SMILES): C[C@H](C(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VRTSSZBWRDHVDZ-LSBKSBSASA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.66, ALogP 5.31, HBA 4, HBD 1, PSA 87.03, QED 0.6
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XMQZNNZJDHILHJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 563.65, ALogP 5.85, HBA 7, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1cc2ccc(F)cc2nc1Cl
InChIKey: RZVLYDIWMDXBFZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 187.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 425.85, ALogP 4.57, HBA 4, HBD 1, PSA 82.86, QED 0.61
Compound (SMILES): Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: CFWJQQWLNIWVCH-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3F)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: MEUUUCBORPRZLU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 556.08, ALogP 6.31, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): COc1ccc(Cn2cc(CSc3nc(Cc4c(Cl)cccc4Cl)c(C)c(=O)[nH]3)nn2)cc1
InChIKey: XQHDOOPVBMWRFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 502.43, ALogP 4.92, HBA 7, HBD 1, PSA 85.69, QED 0.27
Compound (SMILES): C[C@@H]1Cc2nc(N3CCC(c4ccccc4)C3)[nH]c(=O)c2CN1Cc1cccc(C#N)c1
InChIKey: NFHOJMLYGLXYNX-ZZWBGTBQSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 707.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.54, ALogP 3.58, HBA 5, HBD 1, PSA 76.02, QED 0.69
Compound (SMILES): CC(=O)N1Cc2c(-c3ccc(C(=O)N4CCCc5ccccc54)cc3)cnn2C[C@@H]1C
InChIKey: RAGWKEMALDIQJP-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PINK1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXM7
Assay: Activation of full length recombinant PINK1 (unknown origin) extracted from Escherichia coli BL21 (DE3) by UV absorbance based analysis
Measurement: EC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 414.51, ALogP 3.89, HBA 4, HBD 0, PSA 58.44, QED 0.64
Compound (SMILES): Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN3CCC[C@@H]23)c2nccn12
InChIKey: VYALGRKBBIOTIG-CABCVRRESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.42, ALogP 3.55, HBA 7, HBD 2, PSA 78.58, QED 0.68
Compound (SMILES): CSc1ccccc1C(=O)Nc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: VUZIOXVNZLTNAE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.73, ALogP 5.69, HBA 5, HBD 2, PSA 81.75, QED 0.23
Compound (SMILES): COC(=O)c1nc(I)c(C(F)(F)F)cc1N
InChIKey: TYPBKTIVEVFFKQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.05, ALogP 2.07, HBA 4, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): Cc1ccc(C#N)cc1Cn1c(=O)n(-c2cncc(SC3CC3)c2)c(=O)[nH]/c1=N\c1cc2cn(C)nc2cc1Cl
InChIKey: IKZAWHVITWDPIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 19039 nM (pChEMBL 4.71999979019165)
Descriptors: MW 571.07, ALogP 3.98, HBA 10, HBD 1, PSA 126.65, QED 0.33
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(OC(C)(C)C)cc3)s2)ccc1OC(C)C(=O)O
InChIKey: HIBURBGYTXUDMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 458.61, ALogP 5.84, HBA 7, HBD 1, PSA 81.54, QED 0.42
Compound (SMILES): COc1cccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)c1
InChIKey: HXAKXCJAXKDUSJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 4.66, HBA 8, HBD 2, PSA 106.35, QED 0.43
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(F)ccc4s3)C[C@@H]2C)c1
InChIKey: MASQEXVRNOJNIW-INIZCTEOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 450.54, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4cccc(F)n4)c3)n(-c3ccncc3)c2C1
InChIKey: LMAWPVDVEFVUMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.44, ALogP 4.29, HBA 6, HBD 0, PSA 73.14, QED 0.35
Compound (SMILES): CCOC(=O)C1CCC(c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIKey: BFIXEPXQLYIGOO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 445.6, ALogP 5.55, HBA 5, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3cccn3n2)cc(OC)c1OC
InChIKey: VMOBFAZSROWYQZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 456.51, ALogP 4.6, HBA 9, HBD 2, PSA 108.82, QED 0.38
Compound (SMILES): COC(=O)CCCCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: WVDXVOYELJRTOH-JKIUYZKVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 597.61, ALogP 6.09, HBA 6, HBD 3, PSA 114.99, QED 0.15
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: WBSQJZRUQPOLEG-ATILKMQGSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.61, ALogP 4.21, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): Cc1c(-c2ccccc2)cccc1[C@H]1C[C@@H]1c1cc(OCc2ccc(C#N)cc2)c(CN[C@@H](C)C(=O)O)cc1Cl
InChIKey: CMRRNHRNYJJHET-KBTGMKBMSA-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 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.09, ALogP 7.6, HBA 4, HBD 2, PSA 82.35, QED 0.21
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1
InChIKey: FSYFIGQVUYEQEQ-RVQAHCINSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): COCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: CSIBGFYUBJCMJD-VABKMULXSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 652.78, ALogP 0.74, HBA 9, HBD 7, PSA 231.48, QED 0.04
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: LVEGDQTTYHAKBU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 15 mins in presence of ATP
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 666.75, ALogP 6.98, HBA 6, HBD 3, PSA 89.6, QED 0.14
Compound (SMILES): O=C(O)CCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: YMLMLBMAGHLJMT-XGAFWQRZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.54, ALogP 5.68, HBA 5, HBD 4, PSA 125.99, QED 0.27
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(Cl)c1
InChIKey: ILBYWSCFAVCMBS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.9, ALogP 4.81, HBA 4, HBD 2, PSA 57.26, QED 0.6
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2nccs2)c1
InChIKey: XUKWUWYUDJHJGA-DAFODLJHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 275.29, ALogP 2.44, HBA 5, HBD 2, PSA 87.49, QED 0.66
Compound (SMILES): COc1ccccc1[C@@H]1N[C@]2(C(C)C)CC=C(C)C1C2
InChIKey: OPZRRPIWSZELOB-XSRYCBBQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 271.4, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1ccccc1-c1csc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)n1
InChIKey: QKUXXXNIWKBPSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using OMP as substrate by microplate reader analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)/C=C/C(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: GAMYMHUHJABVSG-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at full-length human 5-HT4R stably expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins under dark condition by reporter gene assay
Measurement: EC50 = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1076.09
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: IJKWNHXQROVXDN-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.5, ALogP 3.58, HBA 8, HBD 3, PSA 118.29, QED 0.49
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(-c2cc3ccccc3o2)c1
InChIKey: WQHBXENOZZKJLG-KBZZJAQTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 539.59, ALogP 4.4, HBA 6, HBD 3, PSA 126.74, QED 0.16
Compound (SMILES): CC1(Oc2ncnc3c2nc(-c2ccc(OCCN4CCNCC4)cc2Cl)n3Cc2cccc(Cl)n2)CC1
InChIKey: ULPWZNFMGWCTKB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using dTTP as substrate incubated for 1 hr PPiLight inorganic pyrophosphate assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 554.48, ALogP 4.46, HBA 9, HBD 1, PSA 90.22, QED 0.3
Compound (SMILES): COc1ccccc1Nc1ncc(Br)c(Nc2ccc(OCCN(C)C)cc2C(N)=O)n1
InChIKey: CRMQBTJLEAJJQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK1 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 501.39, ALogP 3.77, HBA 8, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): Cn1ccc2cc(NC(=O)c3cc4[nH]ccc4cc3Cl)cnc21
InChIKey: YGMDQFVZZZNDAL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.77, ALogP 3.96, HBA 3, HBD 2, PSA 62.71, QED 0.59