lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: XHMGCCSDDIDVLY-QQPKDZIPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 548.69, ALogP 0.05, HBA 6, HBD 5, PSA 179.8, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: SZXRRFKYQZMKHS-ACHIHNKUSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 686.25, ALogP 4.26, HBA 5, HBD 5, PSA 145.5, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)c2=O)cc1
InChIKey: UPBKPOXZZHXUGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.47, ALogP 1.79, HBA 8, HBD 3, PSA 125.37, QED 0.32
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(Cl)cn1)C[C@H](C)N2C(C)=O
InChIKey: YQAONYRSEKZYSC-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 386.88, ALogP 3.78, HBA 4, HBD 2, PSA 74.33, QED 0.84
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2-c2ccc(O)cc2)cc1
InChIKey: IOEHRZNEBJKMFW-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 387.42, ALogP 1.99, HBA 6, HBD 3, PSA 121.52, QED 0.59
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1
InChIKey: CGJRUEYHPVXOLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 88.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 266.32, ALogP 3.54, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1O
InChIKey: UEPOKQUTCCGJJF-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 601.68, ALogP 3.37, HBA 9, HBD 3, PSA 168.54, QED 0.19
Compound (SMILES): O=C(c1ccc(Nc2ncc(Br)c(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1
InChIKey: YEAJVOVKXKLCPS-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 562.54, ALogP 6.56, HBA 6, HBD 1, PSA 61.36, QED 0.3
Compound (SMILES): O=C1C[C@]23CC[C@H](O)[C@]2(COC3=O)c2c(O)ccc(O)c21
InChIKey: LPZURWPKEZGETF-NZVBXONLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 290.27, ALogP 0.62, HBA 6, HBD 3, PSA 104.06, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1Cc2cc(O)c(O)cc2[C@H](Cc2ccc(O)c(O)c2)N1C(=O)C(F)(F)F
InChIKey: FTAAEFJIYIRDIV-STQMWFEESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease using 6FAM-TGGCAATATCAGCTCCACA-MGBNFQ as fluorescent substrate by FRET analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.36, ALogP 2.28, HBA 7, HBD 4, PSA 127.53, QED 0.43
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(CN)C(C)C)C3)c12
InChIKey: WPFBXBSQKOEROR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.53, ALogP 3.91, HBA 8, HBD 3, PSA 117.87, QED 0.37
Compound (SMILES): CCNC(=O)N[C@@H]1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIKey: UFJISDIFTSFLGM-SNVBAGLBSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.37, ALogP 1.07, HBA 3, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(C)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IFADPNORWLIFAL-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 634.27, ALogP 9.62, HBA 6, HBD 0, PSA 59.01, QED 0.12
Compound (SMILES): c1ccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccc(CN3CCOCC3)cc2)cc1
InChIKey: XGBKJLWLVCHTCR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.57, ALogP 5.11, HBA 5, HBD 1, PSA 66.93, QED 0.38
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2nc(NCc3cccc(F)c3)c3ccsc3n2)c1
InChIKey: SIWQXHJVSAOSKA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.58, ALogP 4.67, HBA 7, HBD 4, PSA 90.97, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: OXLNXQQCDCGFLH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.59, ALogP 5.81, HBA 4, HBD 1, PSA 75.44, QED 0.5
Compound (SMILES): N#CCc1n[nH]c2ccc(Br)cc12
InChIKey: RPIYPKMKTJJQST-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Negative allosteric modulation activity at CK2alpha (unknown origin) assessed as inhibition of CK2alpha
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.07, ALogP 2.39, HBA 2, HBD 1, PSA 52.47, QED 0.83
Compound (SMILES): C[C@@H]1C[C@@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: GSGDUDAFETZSPM-XNVILDLWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 547.01, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
InChIKey: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat small mesenteric arteries assessed as vasorelaxation preincubated with M372049 for 15 mins followed by compound treatment by Organ bath assay
Measurement: EC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.64
Compound (SMILES): O=C(c1ccc(F)c(O)c1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIKey: ZCQFHORTRABIGN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 474.45, ALogP 5.83, HBA 4, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): O=C(O)c1cc(O)n(-c2cccc(Br)c2)n1
InChIKey: TXZXLGZKLBHDOI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 283.08, ALogP 2.04, HBA 4, HBD 2, PSA 75.35, QED 0.88
Compound (SMILES): O=C1c2cc(F)ccc2Nc2ccccc2N1Cc1ccccc1
InChIKey: KPJCQYLIQBFEHH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.35, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1ccccc1Nc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: OPWAUHSYJGDGRB-BFZJZIARSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of full length N-terminal nanoLuc-tagged human SIK3 expressed in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 585.06, ALogP 4.93, HBA 10, HBD 2, PSA 126.41, QED 0.27
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: YYBPKCZBLFMASG-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C1=O
InChIKey: YFAJABPVZGNPOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 624.74, ALogP 4.36, HBA 8, HBD 2, PSA 103.59, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)nc32)c1
InChIKey: OKPSHIUYADZRMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 553.62, ALogP 3.39, HBA 9, HBD 2, PSA 121.69, QED 0.32
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(OC)c1)C(C)C)C(=O)OCC
InChIKey: OOWTWIDDDLYFII-FOMSFIPTSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 711.85, ALogP 3.87, HBA 10, HBD 3, PSA 175.43, QED 0.12
Compound (SMILES): CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)Cc4ccccc4)n[nH]3)C2)CC1
InChIKey: KTODDFPIWZQNDC-JKSUJKDBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human full length recombinant C-terminal 6His-tagged CDK2/N-terminal GST-tagged cyclin E1 expressed in baculovirus-infected Sf21 cells using 5-FAM- QSPKKG peptide as substrate preincubated with enzyme and ATP for 30 mins followed by substrate addition and measured after 20 hrs by fluorescence- based microfluidic mobility shift assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 382.46, ALogP 3.51, HBA 4, HBD 3, PSA 96.11, QED 0.71
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(O)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: NRRZIKLTKCYGMM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 566.67, ALogP 4.74, HBA 10, HBD 3, PSA 120.67, QED 0.22
Compound (SMILES): CN1CCN(c2cccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)c2)CC1
InChIKey: WMHURJYFLDPMEB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: RQYZWBKWFKVNDK-ZHACJKMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.36, ALogP 2.14, HBA 4, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: IXGOVWRLJZUVOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 508.63, ALogP 2.54, HBA 7, HBD 2, PSA 124.15, QED 0.26
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(CCCN1CCNc3ccccc31)c1c(C)cc(/C=C/c3ccc(N(C)C)s3)n1[B-]2(F)F
InChIKey: MMYVNFNSFBIFFE-OUKQBFOZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Amyloid beta (1 to 42) aggregates (unknown origin) assessed as fluorescent intensities measured after 30 mins by fluorescence spectrometry
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 559.54
Compound (SMILES): O=C(CNC(=O)OCC(Cl)(Cl)Cl)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YRDFQODBOZDLBC-HKTXSPCFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1209.71
Compound (SMILES): Nc1ncnc2c1ccn2[C@H]1O[C@@H]([C@H](O)c2ccccc2)[C@H](O)[C@@H]1O
InChIKey: WWOOWAHTEXIWBO-QDEPRCCBSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C
InChIKey: LYVASACIAXUCTA-RYGWZTPLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP-1 receptor (unknown origin) expressed in CHO-K1 cells assessed as increase in cAMP accumulation by time-resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 203.5 pmol/L (pChEMBL 9.690999984741211)
Descriptors: MW 4354.03
Compound (SMILES): CC(C)CCn1cc(C#N)c2cc(-c3nccc(O)n3)ccc21
InChIKey: HVKOLLMFRLRYSC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.37, ALogP 3.72, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3ccoc3)nc(N3CCOCC3)c2=O)cc1
InChIKey: HCFAQEXBTNKGHA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 396.4, ALogP 1.51, HBA 8, HBD 2, PSA 109.83, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCCNC(=N)N)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](CCCNC(=N)N)N(CCc2cccc(Br)c2)C1=N
InChIKey: PLDFVVDKWAWOSJ-QXUSSCGESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2 (unknown origin)
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 955.16, ALogP 2.49, HBA 7, HBD 13, PSA 288.72, QED 0.03
Compound (SMILES): C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
InChIKey: WUQLEOOOWJRETO-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.37, HBA 6, HBD 1, PSA 63.74, QED 0.94
Compound (SMILES): Nc1ccc(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(N)(=O)=O
InChIKey: UPBCCWMMFQETQM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 345.3, ALogP 1.59, HBA 4, HBD 3, PSA 115.28, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: ZBVLLBVHAWLNMR-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.93, ALogP 5.48, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): O=C(NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1)OCC1CC1
InChIKey: GPCKZJLDZHFRIV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.89, HBA 7, HBD 2, PSA 97.39, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2ccc(OC(F)(F)F)c(Cl)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: AXIYAKOMWNUVNG-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 539.96, ALogP 6.15, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CC(N)C1CN(c2c(-c3cc(F)cc(C#N)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: UTOKGWLBRRKBQL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.45, ALogP 4.36, HBA 5, HBD 2, PSA 94.62, QED 0.48
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: SOPCZMCBKNDKLK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant full length LIMK1 (330 to 637 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 453.95, ALogP 4.7, HBA 4, HBD 1, PSA 90.27, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(OC)cc2)cc1
InChIKey: LMEQXULLLIXQFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 422.49, ALogP 5.29, HBA 5, HBD 1, PSA 72.92, QED 0.4
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCCN(C)CC2)CC1
InChIKey: FTDDSIYYEHDUAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 722.67, ALogP 6.09, HBA 11, HBD 2, PSA 111.64, QED 0.2
Compound (SMILES): C#CCCC1(CCN2CC[C@@H](Oc3cccc(-c4nc5c(o4)C(=O)c4ccccc4C5=O)c3)C2)N=N1
InChIKey: QJXANKCGDSVKBV-HXUWFJFHSA-N
Target: Ubiquitin thioesterase OTUB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FW1
Assay: Inhibition of N-terminal His-6 tagged OTUB1 (40 to 271 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Ub-Rho measured after 0.5 to 3 hrs by fluorescence based Plate reader method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 480.52, ALogP 4.54, HBA 8, HBD 0, PSA 97.36, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3cccnc3)C(c3ccccc3)C2)cc1
InChIKey: NHQHSQJFMGAJJL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 442.52, ALogP 5.42, HBA 5, HBD 1, PSA 83.89, QED 0.58
Compound (SMILES): CC(=O)N1CCN([C@@H]2CCC[C@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
InChIKey: PGNLXEBQMQHFNK-DLBZAZTESA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (1434 to 1711 residues) (unknown origin) using SAM and biotin-Ahx-RKSAPATGGVKKPHR-NH2 as substrate preincubated for 30 mins followed by substrate addition by topcount scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 2.82, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1cc(F)c(Cl)cc1N3
InChIKey: HPMIGMHXZFMMPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.87, ALogP 3.98, HBA 8, HBD 1, PSA 83.96, QED 0.6
Compound (SMILES): COC(=O)c1coc2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
InChIKey: SQBGPYNEXWRYCI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 2.99, HBA 6, HBD 0, PSA 90.65, QED 0.58
Compound (SMILES): COc1ccc([C@@]2(CO)NC[C@H](O)[C@H]2O)cc1OC
InChIKey: QGSDLTWUJJDJQM-ZWKOPEQDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as release of D-glucose using maltose as substrate by colorimetric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 269.3, ALogP -0.78, HBA 6, HBD 4, PSA 91.18, QED 0.57
Compound (SMILES): COc1ccccc1C(C#N)c1nc(SC(C)C)[nH]c(=O)c1C
InChIKey: CXDAPOCVEZSGLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.43, ALogP 3.24, HBA 5, HBD 1, PSA 78.77, QED 0.67
Compound (SMILES): COc1ccc(CC2OC(=O)c3cc(N4CC[C@@H](O)C4)ccc32)c(C)c1
InChIKey: RSNUABOKGSEUCD-QRIPLOBPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.03, HBA 5, HBD 1, PSA 59, QED 0.86
Compound (SMILES): COc1cc(C(O)c2ccccc2)c(O)cc1-c1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12
InChIKey: IJQXGKDCNCDQME-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant GST-tagged ALK L1196M mutant (1064 to 1427 residues) (unknown origin) expressed in Sf9 cells using TMB peptide as substrate preincubated for 10 mins followed by ATP addition and measured after 15 mins by ELISA analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.69, ALogP 6.6, HBA 6, HBD 3, PSA 84.85, QED 0.21
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(F)nc2)o1
InChIKey: FVCVXWMNMYUZKE-GIDUJCDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 264.29, ALogP 1.65, HBA 4, HBD 2, PSA 76.44, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)Cc2ccc(-n3[se]c4ccccc4c3=O)cc2)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
InChIKey: NURPYXNAWPDGIS-VPAQTAIASA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1321.46
Compound (SMILES): O=C(Cc1nn(CC2CCC2)c(=O)c2ccccc12)NCc1ccccn1
InChIKey: PEGAZEBDOLGIFH-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.43, ALogP 2.45, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(-c3ccccc3)c3c(N)n[nH]c3n2)c1
InChIKey: QCSOWJRXMRBFIE-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human recombinant full length GST-tagged MNK1 expressed in baculovirus expression system using S6 peptide as substrate in presence of [gamma-33P]-ATP incubated for 60 mins by radiometric scintillation counting method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 316.36, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.6
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1F)c1cc(O)c(O)c(O)c1
InChIKey: FFXHOFFEEPQHSY-IERDGZPVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.37, ALogP 2.37, HBA 11, HBD 8, PSA 197.37, QED 0.2
Compound (SMILES): C=CC(=O)N(C)CCOc1cncnc1-c1ccc(CN2CCN(CC(C)(C)C)CC2=O)c(C)c1
InChIKey: KLLXUWLKVLGRMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 479.63, ALogP 3.17, HBA 6, HBD 0, PSA 78.87, QED 0.51
Compound (SMILES): CCC(C)n1cc(C)c2c(C(=O)NCC3=C(O)NN(CC)C3C)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: UBFAJKFVMQUEPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 531.71, ALogP 4.12, HBA 8, HBD 4, PSA 97.69, QED 0.35
Compound (SMILES): CCOc1cc2ccc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN([11CH3])CC1
InChIKey: KQPRBEOPAONJTD-JVVVGQRLSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R (unknown origin) assessed as inhibition constant
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.49, ALogP 4.11, HBA 5, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(F)(CC1CCN(Cc3cccc(F)c3)CC1)C2
InChIKey: IVJYMZOWJKEUNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 451.54, ALogP 4.14, HBA 5, HBD 0, PSA 55.84, QED 0.66
Compound (SMILES): O=C(NCC1CCNCC1)c1nc2c(N3CCc4cc(Cl)ccc43)ncnc2s1
InChIKey: XZUIPTFXIKGMGA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 428.95, ALogP 3.16, HBA 7, HBD 2, PSA 83.04, QED 0.66
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)C(C)(C)C)C(=O)O)c1
InChIKey: QPUOMUAWXDFZQT-VPUSJEBWSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Partial agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 644.74, ALogP 4.76, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4cccc(Oc5ccccc5)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: HRTCELJMLQIFHV-TWFWRPKGSA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human ST6Gal I incubated for 1 hrs in the presence of CMP-Neu5Ac as donor and LacNAc as acceptor by luminescence based CMP-Glo assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 587.48, ALogP 0.48, HBA 12, HBD 5, PSA 211.25, QED 0.16
Compound (SMILES): O=c1[nH]c(=O)n(C2CC2)c2nc(Cc3nc4cc(N5CCOCC5)ccc4[nH]3)n(Cc3ccccc3)c12
InChIKey: HSSNSHFUCPKNBY-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 497.56, ALogP 2.57, HBA 8, HBD 2, PSA 113.83, QED 0.37
Compound (SMILES): COCC1Cc2c(ccc(OC)c2-c2ccc(O)c(C)c2)CN1Cc1ccc(C(C)C)cc1O
InChIKey: WJHCMWASDDRJES-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Positive allosteric modulator activity at human GLP-1R expressed in HEK293 cells assessed as potentiation of intracellular cAMP accumulation incubated for 60 mins in presence of GLP-1R agonist oxyntomodulin by HTRF assay
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.6, ALogP 5.78, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C3CC3)c12
InChIKey: RPZBHRGJNJEWIV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) by SPR assay
Measurement: Kd = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.28, ALogP 4, HBA 6, HBD 3, PSA 96.76, QED 0.45
Compound (SMILES): C#CC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QZMKOYAKHMOPIL-GIGACSBGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 3889 nM (pChEMBL 5.409999847412109)
Descriptors: MW 381.43, ALogP 0.42, HBA 4, HBD 3, PSA 104.37, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2cnnc2c1
InChIKey: UYWHKGJSHFOELO-CPSHHHPTSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type human GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 536.6, ALogP 4.81, HBA 10, HBD 3, PSA 129.8, QED 0.2
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(C2CCC2)CC1=O
InChIKey: URSLCPJRBIGWFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.54, ALogP 3.13, HBA 7, HBD 1, PSA 79.18, QED 0.65
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4cccs4)cn3)ncc2Cl)c1
InChIKey: DLSMFDJMEDXHOJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 127.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN[C@@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: FKSRHTZIZOREHT-LJAQVGFWSA-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 binding assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 615.08, ALogP 5.65, HBA 8, HBD 3, PSA 130.27, QED 0.19
Compound (SMILES): Cc1cc(CO[C@H]2CCCN(Cc3ncn4ccccc34)C2)ccc1F
InChIKey: QFSHKTSOSHCZGR-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 165.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 353.44, ALogP 3.96, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1Cl)n1cnc(-c2ccccc2)c1-c1c(C(=O)Nc2cc(C(=O)O)ccc2N2CCC(N3CCCOC3=O)CC2)[nH]c2cc(Cl)ccc12
InChIKey: GSVXCPWDMIREAJ-DEOSSOPVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 by TR-FRET assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 812.15, ALogP 10.03, HBA 7, HBD 3, PSA 132.79, QED 0.13
Compound (SMILES): Cc1c(CC[S+]([O-])CCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: YHKVTAALRDHDQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 3.49, HBA 7, HBD 0, PSA 114.5, QED 0.24
Compound (SMILES): C[C@@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl
InChIKey: ZQHVEGQHOKDZEN-SNVBAGLBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused full length human RORgammat (1 to 497 residues) expressed in HEK293T cells incubated for 16 to 20 hrs by one hybrid reporter assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 622.42, ALogP 5.55, HBA 6, HBD 3, PSA 102.76, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(=O)o[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc(C(=O)NS(=O)(=O)C4CC4)c(C4CC4)s3)cc2)c1
InChIKey: FQGLCYYIHLNVRG-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 619.77, ALogP 5.54, HBA 9, HBD 2, PSA 138.26, QED 0.22
Compound (SMILES): COc1ccccc1NC(=O)[C@H](N)Cc1c[nH]cn1
InChIKey: DHXGLUGFBGVPTR-SNVBAGLBSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Nln using MCA-Pro-Leu-Gly-Pro-D-Lys (DNP)-OH as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: EC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 260.3, ALogP 0.93, HBA 4, HBD 3, PSA 93.03, QED 0.75
Compound (SMILES): CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5OS(=O)(=O)[O-])[C@H](OC)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OC)[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: IMUOOPDDVOFPFD-KUYQJWAUSA-C
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa (unknown origin) using chromogenic substrate incubated for 7 min in presence of antithrombin by absorbance based assay
Measurement: IC50 = 141.08 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1619.34
Compound (SMILES): O=C(C[C@H](CCN1CC2CCC1CC2)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: TVAPEESCNCJAHE-RZMWZJFBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 585.72, ALogP 6.11, HBA 5, HBD 2, PSA 79.26, QED 0.35
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1nn(-c2cc(F)cc(F)c2)c2cc(F)ccc12
InChIKey: VPRUHJNSIYSCIL-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 409.38, ALogP 4.28, HBA 6, HBD 2, PSA 84.31, QED 0.46
Compound (SMILES): CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC(=C(C)[C@@H](C)N)C3)c12
InChIKey: PAMTZCQKOVUNOU-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel assessed as maximum inhibition rate at -80 mV holding potential incubated for 120 seconds by whole cell-automated voltage clamp analysis assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 448.51, ALogP 3.67, HBA 8, HBD 3, PSA 117.87, QED 0.4
Compound (SMILES): COC(=O)Nc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)c2C)ccn1
InChIKey: LFYHQHOSMHERPO-QFIPXVFZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 385.51, ALogP 4.69, HBA 5, HBD 2, PSA 86.47, QED 0.72
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: UVQGKTDIDWJTNO-NUWZUGDKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 597.67, ALogP 2.04, HBA 9, HBD 4, PSA 169.36, QED 0.16
Compound (SMILES): COCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: BCNHZILZWHLTKC-UHFFFAOYSA-M
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B expressed in Escherichia coli BL21(DE3) cells using MU-(GlcNAc)2 as a substrate assessed as inhibition constant incubated for 25 mins by dixon plot analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.48, ALogP 3.81, HBA 6, HBD 0, PSA 67.1, QED 0.24
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(CCc4ccccc4)cc3)cc12
InChIKey: RLIQJCBKUKDLPL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.5, ALogP 4.34, HBA 6, HBD 3, PSA 117.98, QED 0.33
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: JNETZLOYJXWUGZ-JJAANBCZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 980.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.6, ALogP 4.89, HBA 5, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: ZQUBXJBFLQZXKR-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.46, ALogP 4.4, HBA 3, HBD 1, PSA 49.41, QED 0.72