lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCC(N3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: XMMPMEMOIBXWRN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 805.89, ALogP 5.11, HBA 11, HBD 1, PSA 145.98, QED 0.26
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)c(-c3ccccc3)c2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QHOWFEVUPZVEKT-NDEPHWFRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1581 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.55, ALogP 4.63, HBA 6, HBD 2, PSA 103.39, QED 0.48
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JUYOZROTQMSUOP-PVEPTXAXSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 878.15, ALogP 4.14, HBA 13, HBD 7, PSA 213.7, QED 0.06
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3Cl)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: PXFRDNZRJKBAEX-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 559.05, ALogP 7.06, HBA 5, HBD 2, PSA 71.03, QED 0.26
Compound (SMILES): CN(C)CCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: YVAXHUMFHRGPHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 381.48, ALogP 5.26, HBA 3, HBD 2, PSA 52.64, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc(OC)c1OC
InChIKey: AHPNGADRGHAWED-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 3282 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.28, ALogP 5.23, HBA 6, HBD 1, PSA 82.82, QED 0.57
Compound (SMILES): COc1cccc(OC)c1C(C[N+](=O)[O-])c1c(N)nc(N)nc1N
InChIKey: ZKPFIUKRCOBMBN-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 334.34, ALogP 0.65, HBA 9, HBD 3, PSA 165.44, QED 0.51
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4csc(Br)c4)cc3F)ncnc2cc1OC
InChIKey: OEPKWUQOWAWOLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.46, ALogP 6.11, HBA 7, HBD 3, PSA 114.47, QED 0.22
Compound (SMILES): COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c(F)cc1Cl
InChIKey: YUUPJXDJURKYFQ-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of full length EPHA2 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 463.92, ALogP 3.78, HBA 7, HBD 3, PSA 105.24, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1
InChIKey: DOSRGXJLBJIGHA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 573.2 nM (pChEMBL 6.239999771118164)
Descriptors: MW 368.43, ALogP 4.13, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)o2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JDOOPYMCBDGQDF-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 816.94, ALogP 8.7, HBA 11, HBD 3, PSA 181.93, QED 0.07
Compound (SMILES): O=c1ccc2c(N3C[C@@H]4[C@@H](CCP(=O)(O)O)[C@@H]4C3)ncnc2[nH]1
InChIKey: SQGOUGLKAOTADC-UIKWRGBMSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 336.29, ALogP 0.57, HBA 5, HBD 3, PSA 119.41, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)c(N2CCCCC2)nc1C
InChIKey: HTXWCQFCFPJMPE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 388.49, ALogP 2.59, HBA 5, HBD 2, PSA 105.39, QED 0.84
Compound (SMILES): NCC(=O)NCCCCCCn1ncc(-c2ccccc2)n1
InChIKey: QULBFORYCZKAEF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.39, ALogP 1.58, HBA 5, HBD 2, PSA 85.83, QED 0.69
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(CC1CC1)CC2
InChIKey: LLQLUJGDFPRLQH-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.15, HBA 4, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CCNc1ccc2c3cn(C)nc3c(=O)n(-c3cccnc3)c2n1
InChIKey: XTWFQWLNPBDDHL-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 incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 320.36, ALogP 2.1, HBA 7, HBD 1, PSA 77.63, QED 0.63
Compound (SMILES): Cc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3ccnn3C)CC2)c(Cl)n1
InChIKey: LOOBUNKZIGSHBZ-LBPRGKRZSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of GOAT (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.94, ALogP 1.74, HBA 7, HBD 2, PSA 119.03, QED 0.67
Compound (SMILES): CC1=CC(c2ccccc2)n2nc(NC(=O)CCCc3ccc(C)cc3)nc2N1
InChIKey: RFRAGSWBWSOELF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of N-terminal 6-his-tagged HIV-1 reverse transcriptase RNase H (427 to 560 residues) transfected in Escherichia coli BL21 (DE3)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 387.49, ALogP 4.47, HBA 5, HBD 2, PSA 71.84, QED 0.65
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)Cc1ccc(C(=O)NO)cc1
InChIKey: KPKHFEVMSHAUHB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 423.51, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: CSWZZXFOKXSAGC-YQDCTWMXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.56, ALogP 5.57, HBA 5, HBD 3, PSA 113.96, QED 0.27
Compound (SMILES): CCN1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: DWMMWTLZMHNUSN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 478.57, ALogP 3.33, HBA 6, HBD 2, PSA 77.81, QED 0.42
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](CC#N)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: MVCURHIZPSYIIR-NVPQOPPXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 569.67, ALogP 4.59, HBA 6, HBD 3, PSA 137.75, QED 0.37
Compound (SMILES): COC(=O)COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: BXCZFSPXPAHECR-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.3, ALogP 0.54, HBA 6, HBD 2, PSA 110.8, QED 0.46
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCCNS(C)(=O)=O)cn2)c1C
InChIKey: DLMVYWVXLURSSE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 659.81, ALogP 3.38, HBA 9, HBD 6, PSA 174.44, QED 0.1
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CN1CCCCC1C(=O)N1CCN(c2ccc(-c3c[nH]c(=O)[nH]c3=O)nn2)CC1
InChIKey: QCKGPHIIBIEVSX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 702.82, ALogP 4.18, HBA 10, HBD 2, PSA 149.64, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCn1[se]c2ccccc2c1=O
InChIKey: CQSRIVIHNAJIJD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate incubated for 15 to 60 mins by absorption based analysis
Measurement: IC50 = 26820 nM (pChEMBL 4.570000171661377)
Descriptors: MW 397.38
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc(-n2cnnn2)cc1
InChIKey: KHWZTQWANBMTMV-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 374.2, ALogP 2.44, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: ZJZROKIFXZQIGB-CHQNGUEUSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 744.99, ALogP 4.89, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: XZWWCRJOEPEAFT-VQTJNVASSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.59, ALogP 2.39, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): CCCC(CCC)c1nc2c([nH]1)c(Nc1ccc(C#CCCCCCCCCCCN)cc1)nc1ccccc12
InChIKey: GDVVEUSKPPGDPC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.8, ALogP 9.36, HBA 4, HBD 3, PSA 79.62, QED 0.1
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4c[nH]c5ccccc45)N=C3c3ccc(Cl)cc3)cc2)no1
InChIKey: CYGBELCNLNXJGX-MYYYXRDXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) by ELISA analysis
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 558.02, ALogP 5.75, HBA 6, HBD 2, PSA 120.66, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(CC2CC3C=CC2C3)C1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: IRBSOEZROIUCCP-OALQSSEWSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 598.72, ALogP 0.41, HBA 8, HBD 5, PSA 191.44, QED 0.15
Compound (SMILES): c1cc(-c2ccc3nccn3n2)ccn1
InChIKey: DJBGFVJHEMERON-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 196.21, ALogP 1.79, HBA 4, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: GNBZJTFEESJZBO-SOFGYWHQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 555.08, ALogP 5.93, HBA 7, HBD 1, PSA 83.48, QED 0.27
Compound (SMILES): O=C(N/N=C/c1coc2ccccc2c1=O)OCc1ccccc1
InChIKey: CJUZROJXXHOZNU-VXLYETTFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 322.32, ALogP 3.05, HBA 5, HBD 1, PSA 80.9, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: GCSJVUZBWQZKPJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 295.28, ALogP -0.92, HBA 5, HBD 3, PSA 135.43, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)c2)CC1
InChIKey: AGWDNTCOQGQHCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 432.49, ALogP 2.06, HBA 9, HBD 2, PSA 118.34, QED 0.49
Compound (SMILES): CN(c1ncccc1CNc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIKey: JSYSEJGRVVIEFF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 963.06, ALogP 4.34, HBA 15, HBD 5, PSA 231.27, QED 0.06
Compound (SMILES): Cl.NCC(=O)NCc1cccc(Cn2nnc(-c3ccccc3)n2)c1
InChIKey: UTFBFKGZSBGQJY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 322.37, ALogP 0.96, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)NC1CCCC1)OC2
InChIKey: AOHWVWJRCKLPBV-TWFHBBFESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMDMs assessed as reduction in IL-1beta secretion preincubated with LPS for 4 hrs followed by compound addition for 30 mins and further stimulated with ATP for 30 mins by ELISA
Measurement: IC50 = 136.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 485.62, ALogP 2.65, HBA 6, HBD 3, PSA 105.09, QED 0.41
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(-c4ccncc4)cc3)nn2)cc1F
InChIKey: DLWFYJASKPATSI-UULHHVIKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 403.44, ALogP 4.25, HBA 5, HBD 1, PSA 55.63, QED 0.52
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCCO2
InChIKey: LEYDAIIBWDBFAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 334.17, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1cc(OCc2cccc(I)c2)cc2oc(=O)c(CC(=O)O)c(C)c12
InChIKey: QMRPSSARHHAROT-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.25, ALogP 4.22, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)NC1CC1
InChIKey: BISQMOZAFSTBPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2759 nM (pChEMBL 5.559999942779541)
Descriptors: MW 475.59, ALogP 4.38, HBA 6, HBD 3, PSA 92.59, QED 0.45
Compound (SMILES): CC(=O)O[C@@H]1C[C@H]2C(C)(C)OC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3C3=CC(=O)O[C@@H]3O)[C@@]21C
InChIKey: QSDAMGXWSJDOBS-CSMVVSCPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as decrease in LPS/nigericin induced IL-1beta level preincubated with LPS for 4 hrs followed by compound addition for 1 hr in presence nigericin by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 484.59, ALogP 4.01, HBA 7, HBD 1, PSA 99.13, QED 0.36
Compound (SMILES): O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)ccc2[nH]1
InChIKey: MODWRIAARLBMAH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using cAMP as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by HTS assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.42, ALogP 2.68, HBA 4, HBD 3, PSA 111.89, QED 0.49
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)N(C)C)cc2)cc(OC)c1
InChIKey: YTIMQUBHRJZWCR-AATRIKPKSA-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 LC-MS analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.4, ALogP 3.97, HBA 3, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc4nn(C)cc4c3)cc3[nH]nc(C4CC4)c32)cc1
InChIKey: DBVUKSAKBZBKGX-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.47, ALogP 4.15, HBA 6, HBD 1, PSA 77.73, QED 0.48
Compound (SMILES): CCc1ccccc1-c1ccncc1-n1cncc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZUVDFCNFAJQPHQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 by TR-FRET analysis
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 461.41, ALogP 7.2, HBA 3, HBD 0, PSA 30.71, QED 0.3
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4cnc(C)s4)c(C=O)nc23)ncc1C#N
InChIKey: HRZZSKIPVUUZFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 475.53, ALogP 3.4, HBA 10, HBD 2, PSA 134.82, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)cc1
InChIKey: YPEGJTRVZVZFBI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 531.64, ALogP 4.06, HBA 8, HBD 2, PSA 132.02, QED 0.32
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: GUBDCSAAGRTMKG-CUWPLCDZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 464.5, ALogP 1.86, HBA 4, HBD 4, PSA 120.16, QED 0.36
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(N)n1)c1nccs1
InChIKey: ZIKIFNNFQQQSAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 367.44, ALogP 1.51, HBA 9, HBD 2, PSA 105.98, QED 0.66
Compound (SMILES): C=CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: TZIKEKRVSOGHBO-SVBPBHIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.6, ALogP 3.43, HBA 3, HBD 4, PSA 103.09, QED 0.24
Compound (SMILES): Cc1cnc(N2CCCCC2)c(C(=O)Nc2cccc(S(N)(=O)=O)c2)c1
InChIKey: DYPGMWCAXZBZRU-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.47, ALogP 2.28, HBA 5, HBD 2, PSA 105.39, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2c(n(Cc3ccc(C(=O)NO)cc3)c3ccccc23)C1
InChIKey: KNGYJGCJSLNFJM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.43, ALogP 3.96, HBA 4, HBD 2, PSA 71.33, QED 0.55
Compound (SMILES): Cc1ccccc1C1CC(=O)C(=CNCCN(C)C)C(=O)C1
InChIKey: VDUCVPKFHBCGAY-VBKFSLOCSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.4, ALogP 2.05, HBA 4, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[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](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=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](CCSC)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](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KOQLNSYLEUXUDY-WYVRMAEHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 3742.24
Compound (SMILES): CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: YFHSSOHMKVQRGY-AABGKKOBSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 501.5, ALogP 2.66, HBA 6, HBD 2, PSA 108.29, QED 0.46
Compound (SMILES): N#CCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: YXUMDOYBNPJRMT-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 659.19, ALogP 6.37, HBA 10, HBD 1, PSA 117.77, QED 0.16
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccc(C(F)(F)F)cc1CN3
InChIKey: NFIGEOYATPCERZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.57, ALogP 4.47, HBA 8, HBD 2, PSA 79.61, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(O)CCCCC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: FQKXKPOYKGSMGM-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 382.47, ALogP 2.52, HBA 7, HBD 2, PSA 92.09, QED 0.72
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccccc3)c2=O)c1
InChIKey: QCHVTYDBJMQUPR-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 490.4, ALogP 4.88, HBA 8, HBD 0, PSA 58.28, QED 0.29
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nccn1-2
InChIKey: ZZCPETDLOYWCPW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 403.45, ALogP 2.26, HBA 10, HBD 1, PSA 98.29, QED 0.56
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CC(O)P(=O)([O-])O.[Na+]
InChIKey: ODFOLAVPDXTMLO-HASCPWPMSA-M
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 289.18, ALogP -3.2, HBA 7, HBD 7, PSA 178.99, QED 0.1
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C(=O)c4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: CYUYAYLJIIDXOM-AACZKLNFSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 424.47, ALogP 4.34, HBA 5, HBD 0, PSA 69.67, QED 0.31
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1cccc(Cl)c1.Cl.Cl
InChIKey: RLEGQIWRQXYLMF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 304.82, ALogP 3.31, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZMNJSCJYCINTTD-KRWDZBQOSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 620.59, ALogP 1.83, HBA 11, HBD 4, PSA 174.9, QED 0.13
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: DFAFNPUTCXCTTH-ZKZHHWRMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 720.83, ALogP -1.42, HBA 9, HBD 7, PSA 246.36, QED 0.17
Compound (SMILES): COc1cc(SSC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: NBUDNHGSEFBRJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 313.37, ALogP 3.47, HBA 5, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCCCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: QQELVNCCFIFFLD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 304.44, ALogP 1.86, HBA 4, HBD 2, PSA 47.61, QED 0.6
Compound (SMILES): Cc1cncc(CC(=O)N2CCC[C@H]2c2cccc(Cl)c2)c1
InChIKey: KKNJQFHEHQASFG-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) using MCA-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys(Dnp)-LsyNH2-trifluoroacetate salt as substrate in presence of DTT by FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.82, ALogP 3.95, HBA 2, HBD 0, PSA 33.2, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: NZSYLIKHWGXYCQ-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: Kd = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 759.89, ALogP 3.7, HBA 11, HBD 4, PSA 195.68, QED 0.19
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc(NC(=O)C2CC2)c2ncn(C)c2n1
InChIKey: DCAHNNRXGSGGCL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 392.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c[n+](Cc1cccc(O)c1)c1ccc(F)cc21.[Br-]
InChIKey: COZMWVLNJFKJHC-UHFFFAOYSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.37, ALogP 4.18, HBA 2, HBD 1, PSA 33.34, QED 0.45
Compound (SMILES): Nc1ncc(-c2ncccc2OC(F)(F)F)nc1C(=O)Nc1ccncc1N1CCC(N)CC1
InChIKey: FEFPSHIDVWKVSO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P-ATP by Topcount scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.45, ALogP 2.59, HBA 9, HBD 3, PSA 145.17, QED 0.51
Compound (SMILES): CCC(C)(C)C[C@H]1C[C@@H](c2onc([C@@H](CC(=O)O)CC(=O)Nc3ccc(C)cc3C)c2C2CC2)C1
InChIKey: NJYSEUCGYLWWQL-FCEUIQTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.65, ALogP 7.08, HBA 4, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): COCCOc1ccc2cc1S(=O)(=O)NCCCNc1nc(ncc1-c1ccc(F)c(OC)c1)N2
InChIKey: FCDUXQUQGSKWMD-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to recombinant his tagged EPHA2 (D596 to G900 residues) (unknown origin) expressed in Escherichia coli rosetta BL21(D3)-R3-pRARE2 competent cells assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 503.56, ALogP 3.15, HBA 9, HBD 3, PSA 123.7, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-c5ccncc5)c4)CC3)cc2)cc1OC
InChIKey: FJFRTPRPVPIDEL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 694.79, ALogP 7.76, HBA 8, HBD 2, PSA 123, QED 0.15
Compound (SMILES): Cc1ccc(CN2CCCCC2)cc1-c1nsc(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: BRXGRHRYSGOUIW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.58, ALogP 5.41, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1cccc(-c2c(NC(=O)/C=C/[C@H]3CCCN3C)ccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: VJPOWWGOZASADR-BZQTUJPJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 621.14, ALogP 7.27, HBA 8, HBD 2, PSA 101.5, QED 0.16
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)C/C(=N\O)C3)c(-c2ccncc2)n1
InChIKey: ZZCCLXYIACZQAC-XLNRJJMWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 334.38, ALogP 2.53, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc3c(c2)CCO3)c(N)n1
InChIKey: CYBRNTWRWOFABO-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 316.32, ALogP 0.57, HBA 8, HBD 3, PSA 156.21, QED 0.55
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nc(C(F)(F)F)nc3C2)c2nc(C)c(C)nc21
InChIKey: KCJCFPWXUBRAII-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 500.49, ALogP 3.21, HBA 9, HBD 2, PSA 127.98, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)CC)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: YJRZKBSUPPZRIU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 10000 nM (pChEMBL 5)
Descriptors: MW 423.54, ALogP 5.05, HBA 5, HBD 2, PSA 80.32, QED 0.53
Compound (SMILES): O=C(COc1ccc2c(c1)OC1(CCN(Cc3cc(Cl)cc(Cl)c3)CC1)CC2=O)NO
InChIKey: AZOPZOMXEYDPFS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.33, ALogP 3.88, HBA 6, HBD 2, PSA 88.1, QED 0.52
Compound (SMILES): O=C(O)CCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: PSNUEXPLVMVJCD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin) using 5-FAM/QXLTM peptide as substrate by FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 486.52, ALogP 4.3, HBA 5, HBD 2, PSA 113.01, QED 0.31
Compound (SMILES): COc1ccc(C(=O)COc2ccc(I)c(C)c2)cc1
InChIKey: JRWPLIBCFJBUSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 382.2, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LMXFFSFTSVNGLT-FHRDGHHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CCCCOc1cc(-c2nc(C)no2)ccc1N
InChIKey: CXVRQICJWIZHEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 247.3, ALogP 2.81, HBA 5, HBD 1, PSA 74.17, QED 0.65
Compound (SMILES): C[C@H](Cc1ccccc1)Oc1ncnc2sc3c(c12)CCNC3
InChIKey: JXOHUXIUKPXLTB-GFCCVEGCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK239 cell membrane assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counting analysis
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 325.44, ALogP 3.35, HBA 5, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): CC(C)Cc1cc(-c2cccc(C(=O)Cn3ccnc3C(C)(C)C)c2)c(S(=O)(=O)Nc2ncc(C#N)cn2)s1.O=C(O)C(F)(F)F
InChIKey: TUXFMZJNRFIBKV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 562.72, ALogP 5.45, HBA 9, HBD 1, PSA 130.63, QED 0.27
Compound (SMILES): CCCCCCNc1nc(N)nc2ncn(Cc3ccc(CO)cc3OC)c12
InChIKey: PCCBHUAWXQIOMC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 291.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 384.48, ALogP 2.95, HBA 8, HBD 3, PSA 111.11, QED 0.46
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc(I)cc1
InChIKey: XAXXCSDJFCXDPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 343.16, ALogP 1.93, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H](N)CCC(=O)O)CN2C1=O
InChIKey: DPJAKAHREXIEPH-WRZPEWOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1235.41
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)c(Cl)c1
InChIKey: AUAMAECCJLUMAH-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.86, ALogP 4.2, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CCC(NC(=O)COc3ccc(Cl)cc3)(CC1)C2
InChIKey: KJHWCQRSPWQDAW-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.36, ALogP 4.14, HBA 4, HBD 2, PSA 76.66, QED 0.62