lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1F)c1ccccn1
InChIKey: ZAABXGXGTWBVDE-CSKARUKUSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 4958 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.31, ALogP 3.3, HBA 3, HBD 1, PSA 53.81, QED 0.92
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIKey: FRYNPZMQSUKBLM-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 478.64, ALogP 6.76, HBA 3, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): C[C@]12CC[C@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-FZKCQIBNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)NO)cc2)N1
InChIKey: YKGPWGOQELMTDP-TZCMGQOBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc as substrate by fluorescence based analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.42, ALogP 1.78, HBA 4, HBD 5, PSA 120.24, QED 0.27
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(N3Cc4c(Cl)cc(CNCC5CCC5)cc4C3=O)c2)C[C@H](Cl)C1
InChIKey: JPCMZAKLAQOVEZ-GHKKRPSHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotin-tagged Cbl-B (unknown origin) pre-incubated with compound for 60 min followed by Lck addition and measured after 90 mins in presence of ATP by TR-FRET based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 510.47, ALogP 5.21, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: YURSPOSKVPDDBG-WDMDMOOOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 2.91, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): COc1cccc(Cc2ccc(CO[C@H]3C=C[C@@]45CCN(C)Cc6ccc(OC)c(c64)O[C@H]5C3)nc2)c1
InChIKey: SRFBQTACJSGMAP-ZBQRRTSWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 498.62, ALogP 5.07, HBA 6, HBD 0, PSA 53.05, QED 0.42
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3ccc(F)c(C(F)(F)F)c3)c2=O)cc1OC
InChIKey: DMIYGAAMSDASBD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 469.35, ALogP 2.32, HBA 8, HBD 1, PSA 112.65, QED 0.55
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)[C@@H]3CC3(F)F)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: VDBWWJXXVZUBRB-RNCFNFMXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.39, ALogP 3.45, HBA 8, HBD 2, PSA 123.92, QED 0.41
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)NCc1cccnc1N1CCOCC1
InChIKey: RPTXNQGSBMFEOT-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.46, ALogP 4.2, HBA 7, HBD 1, PSA 85.81, QED 0.48
Compound (SMILES): C[C@@H](Nc1nc(NC2CCCC2)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: HZKRDORGPFXOFA-VUUHIHSGSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.41, ALogP 3.52, HBA 6, HBD 3, PSA 82.96, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)n(C(C)(C)C)n1
InChIKey: GHYYBASZBRNHJQ-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 462.6, ALogP 4.8, HBA 8, HBD 2, PSA 91.21, QED 0.56
Compound (SMILES): N.N.O=c1cc(CN2C[C@H](COP(=O)(O)O)[C@@H](O)C2)[nH]c(=O)[nH]1
InChIKey: HXERNWSHHNGRHH-TUPUDXGJSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.23, ALogP -2.03, HBA 6, HBD 5, PSA 155.95, QED 0.39
Compound (SMILES): COc1ccc(C2CCC2)c2c1C(C(=O)NS(=O)(=O)c1cccc3ccccc13)C2
InChIKey: FJGAJPOUKNKWCO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.52, ALogP 4.26, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): O=C(CCCCCN1C(=O)C=CC1=O)NCCCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: IVTBBZJUASFAKO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293T cells assessed as cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 = 200.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 775.73, ALogP 6.24, HBA 8, HBD 2, PSA 141.25, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: DOCJWBKDORVRBU-ZSXLNIFSSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus capsid formation treated during cell-free wild type HBV Cp synthesis using wheat germ lysates and HBV Cp RNA by Denatured capsid assay based western blot analysis
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 1980.42
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(F)ccc2OC1
InChIKey: WLDWMZLKNRAUBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)cc1
InChIKey: DHPUDSWFBQWYLE-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 432.95, ALogP 5.12, HBA 4, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=C(NC1CCC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: WDTYZNAMYHTBSI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 453.94, ALogP 5.55, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): NC1CCN(c2ccc(NC3=C(c4ccccc4)C(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIKey: DETJIEYUMKAIAQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 452.56, ALogP 4.01, HBA 5, HBD 2, PSA 78.67, QED 0.55
Compound (SMILES): COc1cc(F)ccc1[C@H]1CS(=O)(=O)c2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: QVULQHBRYVXYFZ-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 529.61, ALogP 4.52, HBA 6, HBD 1, PSA 76.07, QED 0.46
Compound (SMILES): Cc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc([S@](C)(=N)=O)c1
InChIKey: IIJWTXGHWFZLBF-JGCGQSQUSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.44, ALogP 5.63, HBA 5, HBD 2, PSA 92.14, QED 0.48
Compound (SMILES): C/C(=N\OCc1cn(-c2ccccc2F)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: IENLYKHXDNQGPU-DHRITJCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 470.49, ALogP 1.88, HBA 10, HBD 1, PSA 143.17, QED 0.32
Compound (SMILES): CC#CC1=Nc2cc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)ccc2C(C)(C)O1
InChIKey: PWRMHLYOWWVJID-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin)
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 536.59, ALogP 5.94, HBA 8, HBD 1, PSA 104.16, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)o4)cc3OC)nc2N1C1CCCCC1
InChIKey: UEWRTZBAHZLZIE-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 576.7, ALogP 4.13, HBA 11, HBD 2, PSA 132.98, QED 0.4
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(c1ccccc1-c1nnn[nH]1)CC2
InChIKey: WNFWVLQWNNHBAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 382.51, ALogP 3.27, HBA 5, HBD 1, PSA 78.01, QED 0.86
Compound (SMILES): O=C(c1ccc2c(c1)CC(=S)N2)N1CCc2ccccc21
InChIKey: SYHGPEGCOMFOPD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 294.38, ALogP 3.18, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1cc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)ccn1
InChIKey: WVIUYPZOAJPSNP-IAPPQJPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 681.82, ALogP 3.87, HBA 11, HBD 1, PSA 135.68, QED 0.27
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4C(C)=O)c3)c2n1
InChIKey: GCKUMINHFWWDCH-LJQANCHMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (438 to end residues) extracted from baculovirus infected in Sf9 cells using KKHTDDGYMPMSPGVA as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 491.58, ALogP 3.79, HBA 9, HBD 2, PSA 114.27, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc2c(c1)CCN2)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NKLCGPIFRXWPGE-IBGZPJMESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.61, ALogP 4.27, HBA 6, HBD 3, PSA 83.12, QED 0.48
Compound (SMILES): CC(C)(O)c1csc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: HLEOGYNUFBFPQF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.56, ALogP 3.46, HBA 5, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): COc1cn(Cc2ccc(F)c(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: PDSJEGCRVOKBGB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 503.93, ALogP 3.98, HBA 9, HBD 1, PSA 113.74, QED 0.37
Compound (SMILES): CCc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: ABOXIAAKFNSVBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 445.58, ALogP 3.69, HBA 5, HBD 1, PSA 76.07, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: LKDJEDPQFYZFJY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 521.44, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(OC(F)(F)F)cc2)c1
InChIKey: LPSIOVZISYNDOL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 520.41, ALogP 5.45, HBA 6, HBD 1, PSA 94.59, QED 0.43
Compound (SMILES): C[C@H]1CCN(c2ncc(C(=O)N3CCC4(CCOCC4)C3)s2)C1
InChIKey: NAPYAWSZRNMCAO-ZDUSSCGKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 335.47, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=S(=O)(Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1)C1CC1
InChIKey: ZLUNIPIAGFZQSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 25960 nM (pChEMBL 4.590000152587891)
Descriptors: MW 400.53, ALogP 2.8, HBA 7, HBD 1, PSA 75.19, QED 0.83
Compound (SMILES): Fc1ccc2c(C3=CCCNC3)n[nH]c2c1F
InChIKey: VKXHBQSULLZYRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as IP1 accumulation by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 235.24, ALogP 2.22, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(CCCCCCCC(=O)NO)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: DHHLNBBLQAWSMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 40 mins in presence of ATP by kinase-glo plus luminescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 612.78, ALogP 3.45, HBA 11, HBD 5, PSA 167.2, QED 0.11
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: ZSAXDLVMTYVSDK-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 471.54, ALogP 4.96, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): O=C1CCC(N2Cc3cc(CNC(=O)C4=Cc5cc(OC(F)(F)F)ccc5OC4)ccc3C2=O)C(=O)N1
InChIKey: BYWKZOLIKCQOGA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN by HTRF method
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 515.44, ALogP 2.44, HBA 6, HBD 2, PSA 114.04, QED 0.59
Compound (SMILES): CC1=CC(=O)[C@](C)(O)C(=O)/C1=C\Nc1ccccc1
InChIKey: GFWJHRQPQKLTHW-LMRWQKIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 1.83, HBA 4, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1CCl
InChIKey: HBFJUZGKOFSSKM-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 24.21 nM (pChEMBL 7.619999885559082)
Descriptors: MW 481.98, ALogP 3.88, HBA 7, HBD 1, PSA 89.47, QED 0.53
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCOCC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: XYKRXWJMLBWUPM-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 564.72, ALogP 4.08, HBA 11, HBD 1, PSA 108.84, QED 0.43
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccncc4)cc13)CCCC2
InChIKey: UGBXIPMDUULQBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 275.36, ALogP 3.76, HBA 3, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCC2)o1
InChIKey: CLBCMJMHSZTQSJ-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 423.49, ALogP 4.97, HBA 5, HBD 1, PSA 69.29, QED 0.63
Compound (SMILES): O=C1N2CC=CC[C@@]23SS[C@@]12CC=CCN2C3=O
InChIKey: ZGEWXEIRMZQFEU-RYUDHWBXSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) by fluorescence polarization analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 280.37, ALogP 1.36, HBA 4, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ncccc2C(F)(F)F)nc1
InChIKey: AFHIMRSJDANTRD-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 343.33, ALogP 3.58, HBA 5, HBD 1, PSA 75.93, QED 0.92
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cccs2)c1
InChIKey: YFDLECGHURKZPY-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.66, ALogP 5.56, HBA 6, HBD 1, PSA 59.39, QED 0.34
Compound (SMILES): Fc1ccc(F)c(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)c1
InChIKey: VTCBRUDKWNLFQK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK2 (1 to 305 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 419.44, ALogP 4.55, HBA 6, HBD 1, PSA 63.17, QED 0.52
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)nc2-c2cnc3nc(C(C)(C)C)oc3c2)CC1
InChIKey: VYLYACCBSYAZHR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using QLLFNKTKSVEFTFC as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 528.51, ALogP 5.07, HBA 9, HBD 0, PSA 109.55, QED 0.34
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cc1
InChIKey: RYNJUNVQJLWEGY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 330.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.29, ALogP 3.82, HBA 2, HBD 3, PSA 80.71, QED 0.67
Compound (SMILES): CNc1nc(N2CCN(C)CC2)c2ccccc2n1
InChIKey: UIVXNVWYPFEHKX-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 257.34, ALogP 1.42, HBA 5, HBD 1, PSA 44.29, QED 0.88
Compound (SMILES): [2H]c1cc(-n2c(-c3cc(Oc4nc(F)ccc4F)ccc3F)nc3c2CN(C(=O)C=C)C3)nc([2H])n1
InChIKey: MMOYRTXNKSHSMZ-ZJLBQXIZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cnc4cc(C)c(=O)[nH]c4c3)CC2)c(F)n1
InChIKey: ZVPLODTYYGYFAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 410.45, ALogP 1.45, HBA 6, HBD 2, PSA 94.22, QED 0.63
Compound (SMILES): CCN(Cc1ccncc1)C(=O)NC1COCC1(F)F
InChIKey: AXLKHFYEFIVUBV-UHFFFAOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 285.29, ALogP 1.65, HBA 3, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): COC(=O)CCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: NYPGAWUKDCGRPA-RUCARUNLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 541.5, ALogP 4.53, HBA 6, HBD 3, PSA 114.99, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(=O)c1cc(OC)c(C)c(C)c1n2CC(=O)OCC(C)(C)C
InChIKey: MESCBVFAAGIBDV-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 = 33780 nM (pChEMBL 4.46999979019165)
Descriptors: MW 411.5, ALogP 4.38, HBA 6, HBD 0, PSA 66.76, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(CCO)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: YSJOGXPEIDZEAQ-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 607.79, ALogP 3.36, HBA 12, HBD 2, PSA 123.08, QED 0.35
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)NCc4ccco4)CC3)C2=O)c(F)c1
InChIKey: AFUMTKCVUOTEQJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.55, ALogP 3.09, HBA 6, HBD 3, PSA 118.36, QED 0.34
Compound (SMILES): O=C1c2c(sc3c2CCCCC3)OC(c2ccccc2)N1c1ccc(Cl)cc1
InChIKey: JHSLDXCFEZQUAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 9480 nM (pChEMBL 5.019999980926514)
Descriptors: MW 409.94, ALogP 6.41, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cc(C(=O)O)ccc2Br)c1
InChIKey: CSLCXOBNBUYCDN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.19, ALogP 1.68, HBA 5, HBD 2, PSA 101.29, QED 0.86
Compound (SMILES): COc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: FBENUHYMYSRCOK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 343.42, ALogP 3.53, HBA 5, HBD 1, PSA 60.81, QED 0.83
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4ccc5[nH]ccc5c4)nc4ccsc34)ccc2n1
InChIKey: NLTSTBFARPOQSW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.52, ALogP 6.02, HBA 6, HBD 3, PSA 92.51, QED 0.32
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccccc3C(F)(F)F)cc12
InChIKey: JJWCRZBJUVRVFV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 344.29, ALogP 3.71, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: UWLOMVRMPGPFAL-BDKUGTEVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 10% FBS by luciferase based assay
Measurement: EC50 = 0.04244 nM (pChEMBL 10.369999885559082)
Descriptors: MW 3398.75
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCn2nc(C)c(/N=N/c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(NC(=O)NCc6ccncc6)cc5)CC4)cc3)c2C)C(C)(C)C)cc1
InChIKey: VRQKYAYDNWNJPU-OWIHXHPYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1128.4
Compound (SMILES): COc1cc2c(CCN3CCC4CC43)n[nH]c2cc1F
InChIKey: WFQFJENOIYSQHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) expressed in HEK293 cells incubated for 50 mins by Fluo-4 direct dye based FLIPR calcium flux assay
Measurement: EC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 275.33, ALogP 2.35, HBA 3, HBD 1, PSA 41.15, QED 0.93
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCCCC(=O)N2
InChIKey: WROJYZZRNSUILH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.67, ALogP 5.36, HBA 8, HBD 2, PSA 87.55, QED 0.36
Compound (SMILES): CC1CN(C(=O)c2ccc3ccccc3c2)CCN1c1ccccc1
InChIKey: UAXXBXCCOXWQAG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 330.43, ALogP 4.19, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2cccc3ccccc23)n1
InChIKey: LEXWUUWYVRPQER-OAHLLOKOSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 373.46, ALogP 4.15, HBA 5, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC(NS(N)(=O)=O)CO4)c(C#N)cnc12
InChIKey: MOMDZZCFKOLIQG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.49, ALogP 1.04, HBA 7, HBD 2, PSA 130.57, QED 0.76
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(/N=C/c3ccc(O)c(O)c3)ccc21
InChIKey: KSVNDZCSSNEOML-TURZUDJPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase 1
Measurement: IC50 = 32090 nM (pChEMBL 4.489999771118164)
Descriptors: MW 414.55, ALogP 7.32, HBA 4, HBD 2, PSA 57.75, QED 0.17
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCCOC(=O)NC(Nc2ncccn2)C(Cl)(Cl)Cl)C(C)(C)C)cc1
InChIKey: BQQILUVLGKHSNJ-NWRQRLFSSA-N
Target: Cell division cycle protein 20 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q12834
Assay: Binding affinity to his-tagged Cdc20 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1075.51
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1
InChIKey: JUHNMCHIPCQWBR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.6, ALogP 3.17, HBA 7, HBD 2, PSA 90.16, QED 0.57
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C3CC3)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: VPCWMOIIHNWVCH-AYWVHJORSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate incubated for 5 min in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.66, ALogP 2.25, HBA 6, HBD 2, PSA 117.33, QED 0.49
Compound (SMILES): Cc1cc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)ccn1
InChIKey: BFOXMUIFYKJSNJ-PXJZQJOASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 665.82, ALogP 4.17, HBA 10, HBD 1, PSA 126.45, QED 0.29
Compound (SMILES): O=C(c1cccc(Br)c1)c1c(-c2ccccc2)sc2cc(O)ccc12
InChIKey: DBMFVTRWJKBRGN-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 409.3, ALogP 6.27, HBA 3, HBD 1, PSA 37.3, QED 0.41
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3nccs3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: IJUDTQJIJRWVOX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 575.35, ALogP 5.69, HBA 6, HBD 3, PSA 122.74, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)s1
InChIKey: BFAHOVASTNKQEX-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 508.51, ALogP 1.95, HBA 9, HBD 4, PSA 176.84, QED 0.37
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1F)NC(=O)/C=C/c1ccccc1
InChIKey: JXWQNJXPVVUTKE-AGZMBGAISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.51, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3I)cc2)c2ccc3ccccc3c2N1
InChIKey: WWJQKKROOHRFQF-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 583.41, ALogP 5.25, HBA 4, HBD 2, PSA 95.58, QED 0.25
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccccc2Cl)c2ccccc21.[Br-]
InChIKey: DYOFHNIRSAPPKN-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 235.45 nM (pChEMBL 6.630000114440918)
Descriptors: MW 632.03, ALogP 8.1, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZSWDZTPWWKTWOA-BIZPYBIZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 2.13, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CC(C)(O)c1csc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: JCQRNNNBOOKAPS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.57, ALogP 3.89, HBA 4, HBD 3, PSA 104.78, QED 0.7
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4cccc(Cl)c4)c3)cc12
InChIKey: GGQFMGZDCLEIQP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.86, ALogP 4.92, HBA 3, HBD 4, PSA 100.01, QED 0.38
Compound (SMILES): O=C(NC[C@]1(O)CC[C@H](COc2ccccc2F)CC1)c1ccc(O)c(F)c1
InChIKey: GPSLYTIDVZDODP-HNSKJHPRSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of N/C terminal 10 his tagged human HSD17B13 (2 to 300 residues) expressed in Expi293 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 391.41, ALogP 3.4, HBA 4, HBD 3, PSA 78.79, QED 0.71
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccc(Cl)cc1Cl
InChIKey: DZQOYZWNTQKWGJ-GHRMVQNFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.43, ALogP 7.86, HBA 3, HBD 1, PSA 55.12, QED 0.21
Compound (SMILES): CN(CC1CCNCC1)c1cnc(Sc2cccc(Cl)c2Cl)c(N)n1
InChIKey: WYOBDPPNTNKHPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of His-tagged full-length recombinant SHP2 (unknown origin) using bisphosphorylated IRS-1 peptide/DiFMUP as substrate preincubated with compound and bisphosphorylated IRS-1 peptide for 40 mins followed by DiFMUP addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.36, ALogP 3.95, HBA 6, HBD 2, PSA 67.07, QED 0.8
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)N2CCOCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: XJGJEBGMDMLNBM-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.63, ALogP 2, HBA 7, HBD 2, PSA 103.34, QED 0.61
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCC(C(C)(C)O)CC2)ns1
InChIKey: OGEQZCKVRVBHSV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 508.57, ALogP 5.36, HBA 7, HBD 2, PSA 91.49, QED 0.47
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCC[C@H]1C(=O)O
InChIKey: JVTCNEYQJAVIHP-KNVGNIICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 422.39, ALogP 1.07, HBA 6, HBD 3, PSA 136.53, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccnn3C)cc(-c3nnc[nH]3)c12
InChIKey: RLRXTSCLYATPOQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.39, ALogP 2.91, HBA 7, HBD 1, PSA 90.1, QED 0.54
Compound (SMILES): CCC(c1cc(-c2ccc(N)nc2)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: YRLUYIQBVFUUHF-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 514.98, ALogP 4.19, HBA 10, HBD 1, PSA 126.63, QED 0.34
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5C[C@@H](C)N[C@@H](C)C5)nn4)cc3OC)nc2N1C1CCCC1
InChIKey: ZWAAWQJAPDYCIA-OHUGHZGNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 574.73, ALogP 3.5, HBA 11, HBD 2, PSA 116.57, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)cc1
InChIKey: IANCZIAPHCCCEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 427.47, ALogP 3.3, HBA 6, HBD 3, PSA 117.07, QED 0.39
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cnn1CCC(F)(F)F
InChIKey: ISTZSWWXRJCBAG-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Inhibition of full length GPR17 (unknown origin) stably expressed in human 1321N1 cells incubated for 15 mins by cAMP based HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 417.8, ALogP 3.64, HBA 5, HBD 2, PSA 103.57, QED 0.66