lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: PTWLEAFJJLZTMA-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 507.47, ALogP 4.8, HBA 6, HBD 1, PSA 101.22, QED 0.4
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3ccccc3[nH]1)n2Cc1ccccc1
InChIKey: KRRLVHYAVVYHJV-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of N-terminal MBP-tagged full length human TPH2 assessed as reduction in 5-HTP formation incubated for 5 to 10 mins by fluorescence microplate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.44, ALogP 2.42, HBA 6, HBD 2, PSA 101.36, QED 0.47
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1OCc1ccncc1
InChIKey: JJPJXUGHNGCBCR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 332.32, ALogP 2.69, HBA 6, HBD 1, PSA 108.99, QED 0.76
Compound (SMILES): Nc1nc(C(=O)NCC(F)F)cn2c1nc1ccccc12
InChIKey: RRZHVNJTYPWAFA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AAR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]ZM241385 addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 291.26, ALogP 1.46, HBA 5, HBD 2, PSA 85.31, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(F)(F)C(=O)O)[C@@H](C)O
InChIKey: GLDQOOBXAXPGIW-YQGUXNGLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.49, ALogP -1.3, HBA 7, HBD 6, PSA 191, QED 0.17
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OCC(C)(C)C(=O)O)c1
InChIKey: FJURNNBMSYICGH-XMMPIXPASA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: 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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 573.66, ALogP 5.25, HBA 7, HBD 4, PSA 151.62, QED 0.1
Compound (SMILES): Nc1ccc(CC2OC(=O)c3cc(N4CC[C@@H](O)C4)ccc32)cc1
InChIKey: VMCCHQZHAUPELO-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.29, HBA 5, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): C#CCOc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIKey: CJYMFQIQJIZWMH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 430.49, ALogP 3.7, HBA 6, HBD 2, PSA 107.2, QED 0.45
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CC[C@H](Nc5nnc(NC(=O)Cc6ccccn6)s5)C4)nn3)nn2)cc1
InChIKey: RNWBLYNFETZSRE-QFIPXVFZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 640.73, ALogP 2.81, HBA 14, HBD 3, PSA 177.86, QED 0.17
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@H](N)CO)no1)C(=O)O
InChIKey: HFOBENSCBRZVSP-NRFSWKIWSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of VISTA in human PBMC
Measurement: EC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 360.33, ALogP -2.89, HBA 9, HBD 7, PSA 226.92, QED 0.24
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(Nc6cccc([N+](=O)[O-])c6)c5c4c3)cc2)CC1
InChIKey: ONYXRSLJLMFWDJ-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 478.56, ALogP 5.79, HBA 6, HBD 2, PSA 90.33, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CCc2ccc(-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: SFBMRMRQVGQFBV-PKIHPVACSA-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 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1392.54
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(NCCN5CCOCC5)cc4c3)n2)cc1C(F)(F)F
InChIKey: QDBVTWASSDLDCE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 580.61, ALogP 3.82, HBA 8, HBD 2, PSA 101.38, QED 0.31
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CNS(=O)(=O)c1c[nH]c(C(N)=O)c1)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: SRXUZCQHSQXBAD-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 903.08, ALogP 6.4, HBA 8, HBD 7, PSA 239.89, QED 0.04
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/C(C)C)cc1
InChIKey: VHWPNLGVROUOFD-BNWMUQOKSA-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 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 644.82, ALogP 3.13, HBA 6, HBD 5, PSA 169.29, QED 0.14
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCC6(CCCO6)CC5)CC4)cc3)n2)cc1
InChIKey: INLABPUOFFOHBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 551.7, ALogP 4.75, HBA 8, HBD 2, PSA 106.41, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: QLQZBOBNOHGGPT-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by substrate addition using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.58, ALogP 4.55, HBA 6, HBD 3, PSA 75.64, QED 0.31
Compound (SMILES): C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc21
InChIKey: XUCPNXUEDQNSTP-RDTXWAMCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 457.56, ALogP 2.06, HBA 7, HBD 3, PSA 124.52, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](Cc1ccccc1)C(=O)CCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: IHDCYFAEHPXXHM-FQEVSTJZSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 488.61, ALogP 2.89, HBA 6, HBD 2, PSA 132.63, QED 0.47
Compound (SMILES): CCCC[Si](C)(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: NFIFXRLCCPAKNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 358.4
Compound (SMILES): CCc1cc(=O)n2nc(NCCNc3ccccc3)sc2n1
InChIKey: VHFKNNHQNXWZQG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.4, ALogP 2.24, HBA 7, HBD 2, PSA 71.32, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cnccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(NC3CCN(C(=O)/C=C/CN(C)C)CC3)c2)nc1
InChIKey: AWZWOMPLEBTAGQ-VMPITWQZSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 683.82, ALogP 6.1, HBA 9, HBD 4, PSA 144.48, QED 0.12
Compound (SMILES): Cc1ccc2c(CNCC3(N4CCCC4)COC3)c[nH]c2c1
InChIKey: AQSHAMREPZDSDT-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1
InChIKey: WMYWQFDLFCLPDJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.28, ALogP 3.2, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JFRBABAIJRXKHS-IMNFJDCFSA-N
Target: Baculoviral IAP repeat-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CA5
Assay: Antagonist activity at N-terminal His-tagged wild type ML-IAP BIR domain (63 to 179 residues) (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 662.74, ALogP -0.23, HBA 9, HBD 5, PSA 206.1, QED 0.17
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1cnc(-c2ccc(O)cc2)s1
InChIKey: BXHYNPCCNPFLSI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 324.41, ALogP 4.1, HBA 4, HBD 1, PSA 53.43, QED 0.79
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3[N+](=O)[O-])[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: CFTHPLHGPRNEEF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 454.46, ALogP 3.53, HBA 9, HBD 1, PSA 140.37, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3c(F)cc(F)cc3F)CC1)C2
InChIKey: DOKGWEFZMOHTKB-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.53, ALogP 4.12, HBA 5, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3ccccc3F)c2)cn1
InChIKey: JIGLQPUXVDEWAT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 317.2 nM (pChEMBL 6.5)
Descriptors: MW 338.34, ALogP 4.24, HBA 4, HBD 3, PSA 89.27, QED 0.66
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3cccc(Cl)c3)ccc2n1
InChIKey: VFWIGYUHDYOHRC-AVBTWRTFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.89, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): O=c1cc(C2CCNCC2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: PJXKVNTWDSKMJW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 390.49, ALogP 2.61, HBA 6, HBD 3, PSA 87.11, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)N1CCC[C@H](COc2ccc(-c3ccn[nH]3)nc2)C1
InChIKey: WWODASSATVFMKC-ZDUSSCGKSA-N
Target: Cytochrome P450 4A11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02928
Assay: Inhibition of human recombinant CYP4A11 using Luciferin-4A as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.46, ALogP 1.37, HBA 5, HBD 1, PSA 91.42, QED 0.83
Compound (SMILES): FC1(F)CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)CC1(F)F
InChIKey: MEBFDSQUZKGAEU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.52, ALogP 5.53, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCN(C)C4=O)nn23)c1
InChIKey: KLOZBLWHKQFUBI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.48, ALogP 1.77, HBA 8, HBD 1, PSA 106.65, QED 0.5
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)C1(CCC(OCC(F)F)CC1)C(=O)N2C
InChIKey: AHMZSYAJNRGXIO-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human native full length DNA-PK by ADP-Glo assay
Measurement: IC50 = 16.85 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.46, ALogP 3.01, HBA 8, HBD 1, PSA 97.54, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(Cl)cc32)cc1N1CCNCC1
InChIKey: MVGXOKWCDIKZOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Biological Assay: The binding affinity of the compound of this invention to human 5-HT6 receptor expressed in CHO cell was evaluated by radioligand binding assay as follows.32 μg membrane proteins of CHO cell expressing human 5-HT6 receptor, 2 nM of radioactive marker [3H]LSD, the compound of the present invention having different test concentrations and a buffer solution were mixed uniformly, and the resulting mixture was incubated at 37° C. for 120 mins, in which the buffer solution was comprised of 50 mM Tris-HCl (pH 7.4), 10 mM MgCl2, 0.5 mM EDTA, 10 μM pargyline and 20 mg/L protease inhibitor.100 μM of 5-HT was added to the mixture to eliminate nonspecific binding sites. After incubation, the resulting mixture was filtered with glassfabricfilter in vacuo, and the glassfabricfilter should be preimpregnated with 0.3% PEI before filtering and washed with 50 mM of Tris-HCl several times after filtering. After the filter was dried, the radioactivity of the scintillation mixture was determined by liquid scintillation counting with a scintillometer. The reference standard was 5-HT, and IC50 values were calculated from plots of competitive inhibition curves formed based on several inhibition ratios and the corresponding compound concentrations.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 405.91, ALogP 2.95, HBA 6, HBD 1, PSA 63.57, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
InChIKey: ZEPDLDKXAUOXBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (14 to 721 residues) (unknown origin) by western blot analysis
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 329.36, ALogP 3.98, HBA 4, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-n2nc(C(=O)O)cc2-c2ccccc2F)cc1
InChIKey: OTXQDZKCQVFVRR-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 389.41, ALogP 2.43, HBA 5, HBD 2, PSA 101.29, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: CIIAROAGWDWACP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.46, ALogP 5.77, HBA 4, HBD 3, PSA 90.12, QED 0.29
Compound (SMILES): c1ccc2c(-c3ccc4nonc4c3)c[nH]c2c1
InChIKey: SQLLPCSWBAPKAM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in Escherichia coli BL21-DE3 rosetta cells at pH 6.5 potassium phosphate buffer using L-tryptophan as substrate measured after 15 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 235.25, ALogP 3.37, HBA 3, HBD 1, PSA 54.71, QED 0.55
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2cccs2)cc1)c1ccccc1
InChIKey: NJXPUSRCRCOWEQ-QDLLFRBVSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 507.62, ALogP 6.67, HBA 5, HBD 1, PSA 75.44, QED 0.25
Compound (SMILES): O=C(c1ncc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)s1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: ZHFHRNXVRGUBNF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.54, ALogP 5.78, HBA 8, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): C1=C(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CCNC1
InChIKey: DWZBCUJJCMDXLL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.47, ALogP 4.58, HBA 4, HBD 2, PSA 62.83, QED 0.53
Compound (SMILES): CN(C(=O)c1nc(-c2cccnc2)cs1)c1ccc(OCB2C=Cc3ccccc3N2)cc1
InChIKey: HXNGLXWGDVNKQP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.35
Compound (SMILES): CC1(C)CCc2c(sc3nc(-c4cccc(COCCOCCOCCOCCOCCOCCO)c4)oc(=O)c23)C1
InChIKey: YQWKQMPZADWQTF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2881 nM (pChEMBL 5.539999961853027)
Descriptors: MW 605.75, ALogP 4.02, HBA 11, HBD 1, PSA 118.71, QED 0.19
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)c3c(nc2c1)CCCC3
InChIKey: GYJGARZINSSEOU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 311.43, ALogP 2.86, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): O=C(Nc1ccc2c(c1)B(O)OC2)c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: YTNKXESCXNRMLN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.63
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4CC4)CC3)n2n1)C1CC1
InChIKey: KOWAAWFHZDQRRS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.41, ALogP 2.1, HBA 5, HBD 1, PSA 79.6, QED 0.91
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1OC
InChIKey: ILBDBWRMOHLKOZ-LLVKDONJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.37, ALogP 4.84, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: FVDPKGPPYGTKTO-DLXWRWKMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1067.16
Compound (SMILES): CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
InChIKey: PGNLXEBQMQHFNK-IAGOWNOFSA-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 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 400.5, ALogP 2.82, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCC(=O)NO
InChIKey: FPDWMVMMXPSCNT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 428.44, ALogP 2.96, HBA 5, HBD 2, PSA 96.67, QED 0.31
Compound (SMILES): CC1CCC(C(=O)NCC#N)CN1N(C)c1ncnc2[nH]ccc12
InChIKey: JIKAHDKEZWAJKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 521.3 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.39, ALogP 1.05, HBA 6, HBD 2, PSA 100.94, QED 0.81
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c2n1C
InChIKey: VEIRRISJNVGZGW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human wild-type THP1-Dual cells co-expressing ISRE reporter assessed as IRF-mediated immune response incubated for 24 hrs by QUANTI Luc based microplate reader method
Measurement: EC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 499.57, ALogP 2.74, HBA 9, HBD 3, PSA 155.39, QED 0.38
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4nc(C)ccc4OC)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1
InChIKey: SPYPSRDGJWPJCB-VVOJOOEHSA-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 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 522.99, ALogP 3.23, HBA 10, HBD 2, PSA 126.41, QED 0.39
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: PXIADAGRXBJTPY-ZRUQSULASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.4053 nM (pChEMBL 9.390000343322754)
Descriptors: MW 403.87, ALogP 4.55, HBA 3, HBD 0, PSA 54.45, QED 0.33
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccccc1Oc1ccccc1
InChIKey: UFIWTIGSKKEYJB-ZIAGYGMSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 225.29, ALogP 3.29, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl)B(O)O
InChIKey: NYCFBRSYNPWMPP-OALUTQOASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.16
Compound (SMILES): CCCn1nnc2ccc3sccc3c21
InChIKey: TWPANNQWCOLJDD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 5 mins followed by substrate addition and measured after 6 mins by Ellman's method
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 217.3, ALogP 3.06, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): CCc1cc(OC)cc(CCNCc2cccc(F)c2)c1OC
InChIKey: CZKNIMVJLFSTAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin) assessed as inhibition constant
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 317.4, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O
InChIKey: PDXMFTWFFKBFIN-PQVAUCAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING (unknown origin) in THP1-Blue ISG cells assessed as type I interferon production level
Measurement: EC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 658.42, ALogP -1.63, HBA 20, HBD 6, PSA 309.68, QED 0.13
Compound (SMILES): COc1ccc(Cn2cnc3ccc(-c4nnc(N)s4)cc32)cc1
InChIKey: INMIRVPDVGTKKF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.41, ALogP 3.19, HBA 7, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2C(F)(F)F)[C@H]1NC(C)=O
InChIKey: PESDAOOWDYTRAU-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 524.61, ALogP 5.39, HBA 5, HBD 3, PSA 87.66, QED 0.39
Compound (SMILES): Cc1nc2cnc3cc(F)c(-c4cnc5[nH]ccc5c4)cc3c2n1-c1ccc(C(C)(C)C#N)cc1
InChIKey: ORLGGOMJKNXZFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 460.52, ALogP 6.37, HBA 5, HBD 1, PSA 83.18, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CCC2)CC1
InChIKey: KTUJDQACXUEGHL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human N-terminal GST-tagged full-length CDK2/Flag-tagged cyclinE1 expressed in baculovirus expression system using eIF4E-binding protein-1 peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 419.55, ALogP 2.02, HBA 6, HBD 1, PSA 95.5, QED 0.8
Compound (SMILES): Cc1c(N[C@H]2CCC[C@@]2(C)O)ccc(C#N)c1Cl
InChIKey: CXFSVKGROITHRY-GXTWGEPZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at Androgen receptor expressed in mouse C2C12 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 264.76, ALogP 3.24, HBA 3, HBD 2, PSA 56.05, QED 0.86
Compound (SMILES): Cn1cnc(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)c1
InChIKey: GAULZBAEXQAKAP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 401.47, ALogP 2.46, HBA 7, HBD 2, PSA 92.9, QED 0.55
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCN=[N+]=[N-])CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIKey: QOZQFDXVSJAHPK-RCCFBDPRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radioligand based competition binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 399.54, ALogP 5.71, HBA 4, HBD 2, PSA 98.45, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)NCc3ccc(-c4cn[nH]c4)cc3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: CLDRAIGODDWVAH-GJFSDDNBSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 530.67, ALogP 3.2, HBA 6, HBD 3, PSA 102.59, QED 0.41
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1O
InChIKey: ZKZYHOSGNVGVML-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 6.95 nM (pChEMBL 8.15999984741211)
Descriptors: MW 510.37, ALogP 1.98, HBA 6, HBD 3, PSA 136.9, QED 0.52
Compound (SMILES): CC(C)[C@H](Nc1ncnc2[nH]ccc12)C(=O)O
InChIKey: JDFXIEGECAJIPV-QMMMGPOBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets SARS-COV-2 nsp3 macrodomain, whereby the mechanism of action displaces an ADP-Ribose modified peptide from the binding site. Utilizing a time-resolved fluorescence method to measure binding by reading the emitted fluorescence intensity in two wavelengths. This assay is characterized the relative potency of inhibitors as IC50, it is modified from https://doi.org/10.1126/sciadv.abf8711, and has been performed by Weizmann Institute of Science.
Measurement: IC50 = 34091 nM (pChEMBL 4.46999979019165)
Descriptors: MW 234.26, ALogP 1.48, HBA 4, HBD 3, PSA 90.9, QED 0.74
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: NJYJBYPNDWNZAH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 (unknown origin) expressed in CHO cells assessed as increase in calcium efflux by Fluo-4AM dye based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.39, ALogP 4.84, HBA 3, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1OCC(F)(F)F)c1cc(Cl)ccc1NS(=O)(=O)C1CC1
InChIKey: ISBZEOAGWOJJGH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.85, ALogP 4.44, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)cc1
InChIKey: KDSAKJRDBSKYBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1889 nM (pChEMBL 5.71999979019165)
Descriptors: MW 465.96, ALogP 4.18, HBA 4, HBD 2, PSA 102.15, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12
InChIKey: MFTDTPHRSRCPIZ-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 > 250000 nM (pChEMBL 3.6019999980926514)
Descriptors: MW 273.67, ALogP 3.03, HBA 2, HBD 2, PSA 70.16, QED 0.67
Compound (SMILES): O=C(NCCc1cccc(-c2cnc3[nH]ccc3c2)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: TVZUEVZYWZETOI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 443.86, ALogP 5.87, HBA 2, HBD 2, PSA 57.78, QED 0.4
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1CCCCCc1ccccc1
InChIKey: VEBWXYAKSUHXRJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 403.57, ALogP 4.91, HBA 3, HBD 2, PSA 60.05, QED 0.47
Compound (SMILES): COc1ccc(S(N)(=O)=O)cc1Nc1cc(Oc2ccc3[nH]c(C)cc3c2F)ncn1
InChIKey: LFMKRLBSRYSRDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 443.46, ALogP 3.6, HBA 7, HBD 3, PSA 132.22, QED 0.41
Compound (SMILES): COc1cc(OC)c(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: SCRUWABZZUSVRQ-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 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCC(C)(C)O)nc12
InChIKey: QWZNYTVAUPABHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.57, ALogP 4.14, HBA 8, HBD 3, PSA 104.54, QED 0.28
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2Cc1ccc2ccccc2c1
InChIKey: HUMBIZSINIZKFR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 403.6, ALogP 5.74, HBA 2, HBD 2, PSA 27.3, QED 0.54
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2ccccc2N)nc1
InChIKey: DEFGAYDJCLDHQH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 524.53, ALogP 4.72, HBA 6, HBD 2, PSA 115.35, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: SJARQQHPXKPULK-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 348.33, ALogP 3.55, HBA 3, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): CCN(C(=O)NC[C@H]1COCC(=O)N1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIKey: LLTFOCDCBJJRPK-QAPCUYQASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells
Measurement: EC50 = 192.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 452.52, ALogP 2.01, HBA 7, HBD 2, PSA 110.09, QED 0.57
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4ccc(C)cc4)cc23)cc(OC)c1
InChIKey: WMOIBRASIVKPQO-RMKNXTFCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 438.48, ALogP 6.7, HBA 5, HBD 0, PSA 61.81, QED 0.29
Compound (SMILES): Fc1ccc(Cn2cnc3cc(Cl)c(Nc4cc(C5CC5)[nH]n4)nc32)cc1
InChIKey: DMJCRLYIHGODHL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin)
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 382.83, ALogP 4.62, HBA 5, HBD 2, PSA 71.42, QED 0.53
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3cc(Cl)ccc3[nH]2)c(F)c1
InChIKey: ZSDBEUQHEKRXRM-MGPLVRAMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.78, ALogP 3.5, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZPZDGGXNORFAFM-YOLPVHPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor assessed as inhibition constant
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 522.61, ALogP 3.33, HBA 8, HBD 3, PSA 109.5, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: ZARWWFLESYISHZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.78, ALogP 4.1, HBA 9, HBD 4, PSA 148.48, QED 0.1
Compound (SMILES): O=C1NC(Nc2ccc(Oc3ccccc3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: AQUUIDMAVBHSKQ-UNOMPAQXSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 399.41, ALogP 4.15, HBA 6, HBD 2, PSA 81.18, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)cc1F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: LTQKNPLNSNKYCP-RXVVDRJESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.47, ALogP 3.75, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccsc5Cl)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: JHQZXARVXIRHCO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of full-length USP7 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate spectrophotometer analysis
Measurement: IC50 = 453.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 609.58, ALogP 5.32, HBA 9, HBD 2, PSA 102.2, QED 0.26
Compound (SMILES): CCN([C@H]1CC[C@H](C(=O)NS(=O)(=O)NC)CC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: LUINWSGIYLNEDN-XNTYCKKASA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 874.06, ALogP 5.21, HBA 10, HBD 5, PSA 224.28, QED 0.1
Compound (SMILES): CN1CC(=O)N(C[C@@H]2NC(=N)N3C[C@H](NC(=O)c4cccc5c4OCCC5(C)C)C(O)(O)[C@@]34NC(=N)N[C@@H]24)C1=O
InChIKey: RNBVOMUGCJJLCL-LHXNNTKVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 555.6, ALogP -2.17, HBA 8, HBD 8, PSA 206.44, QED 0.15
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCNCC2)cc1)Nc1nc2ccc(O)cc2s1
InChIKey: ATNNUKBJZFOVTK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21 (DE3) using KKISGRLSPIMTEQ as substrate incubated in presence of ATP
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 411.49, ALogP 3.58, HBA 6, HBD 5, PSA 115.38, QED 0.45
Compound (SMILES): O=C(O)COc1ccc(COc2cc(/C=C/c3ccc(OCC4CC4)cc3)cc(OCC3CC3)c2)cc1F
InChIKey: KKRZCHGAVZFFJZ-LZCJLJQNSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 518.58, ALogP 6.62, HBA 5, HBD 1, PSA 74.22, QED 0.24
Compound (SMILES): Cc1cc(N)nc2cccnc12
InChIKey: SXHWPJIVPMKZBW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to human recombinant flag His-tagged PRMT5 ( 1 to 637 residues) expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 159.19, ALogP 1.52, HBA 3, HBD 1, PSA 51.8, QED 0.63