lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCC1CN(c2c(-c3cccc(F)c3)cncc2-c2nc3c(F)cc(F)cc3[nH]2)C1
InChIKey: MYHJKTDZAPCJBO-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 409.42, ALogP 4.1, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN1Cc1ccccn1
InChIKey: PEJIREUKMAPHHU-WRUMOOJNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 339.48, ALogP 3.13, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CCc1c(-c2csc(C3COCCN3)n2)[nH]c(C)c1C(C)=O
InChIKey: UFINUMULOOXXTQ-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 319.43, ALogP 2.87, HBA 5, HBD 2, PSA 67.01, QED 0.85
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CC4)sc3cc2F)ccc1F
InChIKey: LZTBBNONIGEIKH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to recombinant human wild type partial length RIPK1 (M1 to K305 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 563.5, ALogP 6.8, HBA 6, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: OHYRADFIGICBNN-QESAQDPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 504.6, ALogP 1.71, HBA 5, HBD 4, PSA 133.47, QED 0.32
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(N(C)C3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LTIMUTHHZPKOSE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 492.67, ALogP 4.11, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): Nc1ncc(-c2cnn(C3CCCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: RZYYJEYQNNJBMD-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ALK1 (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.51, ALogP 3.97, HBA 5, HBD 1, PSA 77.04, QED 0.88
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(N2C[C@@H]3[C@@H](CO)[C@@H]3C2)c2nonc12
InChIKey: QQHCJTGNNMFSKP-BWTSREIZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.59, ALogP 2.39, HBA 8, HBD 3, PSA 137.66, QED 0.48
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(C34CC5CC(CC(C5)C3)C4)nc3ccccc32)cc1
InChIKey: XDEYNJDHNDMHTI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT1R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 639.86, ALogP 8.39, HBA 6, HBD 1, PSA 90.29, QED 0.17
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cn2)cn1
InChIKey: ZRYGTVHMKZFXOZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Displacement of [3H]-Eubricol from C-terminal His-tagged full-length Trypanosoma cruzi Tulahuen strain CYP51 expressed in Escherichia coli HMS174(DE3) assessed as dissociation constant preincubated for 5 mins measured after 60 mins by enzymatic assay
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.39, ALogP 4.03, HBA 8, HBD 1, PSA 98.84, QED 0.35
Compound (SMILES): COc1cc2nc(NCCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: NNYGHETYMLXJTD-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.67, ALogP 4.48, HBA 8, HBD 2, PSA 74.78, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)ccc1F
InChIKey: LIMWYHOFFMAINC-LSCFUAHRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.42, ALogP -0.98, HBA 11, HBD 4, PSA 189.27, QED 0.38
Compound (SMILES): COC(=O)NCc1nc(C)c(-c2csc(-c3cc(F)c4[nH]nnc4c3F)n2)s1
InChIKey: STOAMTMWSCZXCB-UHFFFAOYSA-N
Target: Bisphosphoglycerate mutase (SINGLE PROTEIN), Homo sapiens
UniProt: P07738
Assay: Inhibition of human Bis-phosphoglycerate mutase using 3-PG, GAP and NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 100 mins in presence of GAPDH by resazurin reagent based fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.44, ALogP 3.65, HBA 8, HBD 2, PSA 105.68, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: LUAKTRYICUBEOP-LXLBIFKCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 646.76, ALogP 1.09, HBA 10, HBD 5, PSA 217.74, QED 0.2
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2cccc(C(F)(F)F)c2)sc2c1CCOC2)c1ccc(C(=O)O)cc1
InChIKey: AZQWPLHVNKYOAS-AWEZNQCLSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 489.52, ALogP 5.62, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): COCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cncc(C#N)c1
InChIKey: BLCIBDMCRWOXTE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 251.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.62, ALogP 5.14, HBA 6, HBD 1, PSA 87.48, QED 0.29
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1[C@@H]2CC[C@H]1CN(c1ncnc3c1[C@H](C)OC(=O)N3)C2)c1ccc(Cl)cc1
InChIKey: RFIULMNQQUABKQ-KCUHQSDYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of recombinant N-terminal GST tagged AKT2 (108 to 479 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 499.02, ALogP 3.71, HBA 7, HBD 2, PSA 99.69, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: MCWMZZGMISUOPQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 439.52, ALogP 4.66, HBA 6, HBD 3, PSA 92.07, QED 0.38
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4ccccc4Cl)c3c(=O)[nH]2)CC1
InChIKey: IBPJPHANUWPWPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.83, ALogP 2.28, HBA 5, HBD 3, PSA 103.69, QED 0.65
Compound (SMILES): CC(C)N1CCN(Cc2ccc(-c3cnc(N)c(C(=O)N[C@H]4CC[C@H](O)CC4)n3)cc2)CC1
InChIKey: CNXUJZYTJDUDTP-MEMLXQNLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.6, ALogP 2.29, HBA 7, HBD 3, PSA 107.61, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)nc3[nH]ccc23)CC1
InChIKey: DIXONEWFVDHKPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 31.35 nM (pChEMBL 7.5)
Descriptors: MW 519.61, ALogP 2.93, HBA 8, HBD 2, PSA 115.92, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2c1C#N
InChIKey: SVFYSGJIFMZBRW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3731 nM (pChEMBL 5.429999828338623)
Descriptors: MW 533.42, ALogP 7.27, HBA 6, HBD 2, PSA 96.27, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCN(C)CCO
InChIKey: GRWAJSJPXWWVLF-SWUCNREESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant ERAP1 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using L-AMC as substrate by flourescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.64, ALogP -0.1, HBA 8, HBD 6, PSA 170.01, QED 0.18
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIKey: UAZQKBXLYFSZPW-NOYKIMNZSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin-3 using 2-(fluorescein-5/6-yl-carbonylamino)-ethyl 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1-3)-[alpha-L-fucopyranosyl-(1-2)]-beta-D-galactopyranosyl-(1-4)-beta-D-glucopyranoside by fluorescence polarization analysis
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 479.41, ALogP 1.52, HBA 10, HBD 2, PSA 154.66, QED 0.34
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
InChIKey: JBEXHBLXDMFLSW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.6, ALogP 6.62, HBA 4, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CCN2CCOCC2)cc1)c1nn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIKey: XFURMSAITSZFAY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuring adriamycin IC50 after 48 hrs by MTT assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 488.98, ALogP 4.17, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: GIZJWWQFOGQPRY-IBHPWDLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in CHO cell membrane incubated for 90 mins by scintillation counter analysis
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 577.69, ALogP 2.65, HBA 4, HBD 4, PSA 123.4, QED 0.28
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: CXANDIUMTJKCEI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD+ as substrate incubated for 45 mins in the presence of deoxy-oligonucleotide by microplate reader method relative to control
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 622.63, ALogP 5.03, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(CC2CCCCC2)C1
InChIKey: QZBCNULROJZUPF-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 392.55, ALogP 3.51, HBA 5, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): O=C1C=C(C(CSC(=S)NN2CCOSS2)SC(=S)NN2CCOSS2)C(=O)c2ccccc21
InChIKey: VLBGLKHXECHGPC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human N-terminal His tagged PKM2 expressed in Escherichia coli Gly128, Ser205, Lys367, Gly208, Ile335, Gly363, Asn75, Ser362, lle51 residues
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 610.9, ALogP 4.49, HBA 14, HBD 2, PSA 83.14, QED 0.21
Compound (SMILES): CC1(C)NC(=O)N(CCOc2ccc3c(c2)C(C)(C)c2oc4cc(C#Cc5cc(OCC6CC6)ccn5)ccc4c2C3=O)C1=O
InChIKey: GPVOGAITWLZNLK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 603.68, ALogP 5.6, HBA 7, HBD 1, PSA 110.97, QED 0.22
Compound (SMILES): CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5C(C)=O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PYOOUVQHMYAFJP-MNXOJTGISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.74, ALogP 6.32, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): CCC(=O)Nc1cc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FGAGTVKUPJXOMV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to human G9a (913 to 1193 residues) assessed as dissociation constant measured after 1 hr by isothermal titration calorimetry method
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 497.68, ALogP 4.74, HBA 7, HBD 2, PSA 78.96, QED 0.43
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccnc4)c(C)c3c2)CC1
InChIKey: AILWZTCYOJLQDP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.49, ALogP 3.94, HBA 3, HBD 2, PSA 43.95, QED 0.73
Compound (SMILES): N#Cc1cccc([C@@H](NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1
InChIKey: UXNXMBYCBRBRFD-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 562.57, ALogP 5.7, HBA 6, HBD 3, PSA 108.76, QED 0.23
Compound (SMILES): O=C(CNc1cccc(Cl)c1)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: BZYFQQWTSJMREK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 580.95, ALogP 7.14, HBA 8, HBD 3, PSA 114.2, QED 0.17
Compound (SMILES): CCn1cc(-c2cc(Oc3ccc(-c4cnc(NC(C)C)[nH]c4=O)nc3C)ccn2)cn1
InChIKey: UECQTNRFEUFIHT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.5, ALogP 4.03, HBA 8, HBD 2, PSA 110.61, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/N=N/c4cnc5ccccc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: YNMSIILTLJXZKS-ULDVOPSXSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 532.57, ALogP 6.67, HBA 6, HBD 1, PSA 73.19, QED 0.28
Compound (SMILES): Cc1cccc([C@@H]2NC(=O)[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](c3ccccc3)NC2=O)c1
InChIKey: OFHZLZLDHCCQNJ-LNAXGRFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-QFBILLFUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc(N5CCOCC5)nc4)cc3c2n1-c1ccc(F)cc1
InChIKey: XYVINBBELWEZDW-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 = 596.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 440.48, ALogP 4.31, HBA 7, HBD 0, PSA 68.96, QED 0.42
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1ccc3c(NCCCc4ccc(OC)c(O)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: MEZVATYFYSPOLW-VPYFRMBSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 582.66, ALogP 3.44, HBA 10, HBD 4, PSA 138.96, QED 0.13
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C(=O)N(C)C)cc5)CC4)cn3)CC2)cc1
InChIKey: MJFMCJRNWDTCIF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 611.74, ALogP 3.92, HBA 7, HBD 1, PSA 112.15, QED 0.37
Compound (SMILES): COc1cc2c(NCCNc3cccc4ccccc34)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: HKMGDAFUDDXYEO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.71, ALogP 6.26, HBA 8, HBD 3, PSA 83.57, QED 0.14
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: QZOPORBPFODUFC-BJKOFHAPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-lle-Val-Gln-Lys (DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 35.18 nM (pChEMBL 7.449999809265137)
Descriptors: MW 540.71, ALogP 1.05, HBA 7, HBD 3, PSA 142.27, QED 0.34
Compound (SMILES): CC1(C)c2cc(N3CCNC(=O)C3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21
InChIKey: GFBBWKXKGHYAHY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 531.61, ALogP 4.82, HBA 6, HBD 1, PSA 84.67, QED 0.38
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: KMTQIUYZKFIUIV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 16610 nM (pChEMBL 4.78000020980835)
Descriptors: MW 513.57, ALogP 4.07, HBA 9, HBD 3, PSA 136.08, QED 0.14
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3ncc4c(=O)[nH][nH]c4n3)cc2C#N)cc1
InChIKey: PITMCNIFQKISMI-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 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.45, ALogP 4.06, HBA 5, HBD 2, PSA 107.45, QED 0.54
Compound (SMILES): COc1cc2c(N3CCCC3)ccnc2cc1OCCCN1CCCC1
InChIKey: HBNDMCFHWUOREA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 355.48, ALogP 3.71, HBA 5, HBD 0, PSA 37.83, QED 0.71
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(Br)cc3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: SENCLODWUCPPCY-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 = 93.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 602.41, ALogP 5.46, HBA 7, HBD 0, PSA 84.59, QED 0.28
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2OCCN(C)C)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: UUTNFGWSYUQRQW-UYHPJTEGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate in presence of NADPH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 801.85, ALogP 6.06, HBA 10, HBD 1, PSA 107.91, QED 0.19
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1cccc(F)c1
InChIKey: SIELUZOJBTTXGH-UVTDQMKNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.29, ALogP 2.76, HBA 3, HBD 2, PSA 53.49, QED 0.83
Compound (SMILES): CC(C)c1cnc(N2CCCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LXLNCRKEDUWBJS-NLFFAJNJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 4.19, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): CC1(O)CCN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CC1
InChIKey: AHIXKZBOCCYYIP-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 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.51, ALogP 4.56, HBA 5, HBD 2, PSA 74.27, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Cc1cccc(F)c1)CCC2
InChIKey: VPHHICAZTSKBJV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 629.75, ALogP 6.08, HBA 5, HBD 1, PSA 96.02, QED 0.24
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccn3)nc2)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: WQTLRHZZRMRHMI-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor (unknown origin)
Measurement: EC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 477.68, ALogP 3.57, HBA 8, HBD 1, PSA 74.41, QED 0.53
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O
InChIKey: ZPEQTWCNLPUENN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.5, ALogP 2.81, HBA 7, HBD 0, PSA 102.6, QED 0.54
Compound (SMILES): O=c1cc(C2CCCNC2)[nH]c2nc(Nc3c4c(cc5c3CCC5)CCC4)nn12
InChIKey: QKQNFEFIGZYEGH-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): CC(C)=CCc1cc(/C=C2\OC(=O)C(c3cc4c(cc3O)OC(C)(C)CC4)=C2O)ccc1O
InChIKey: WYDYFAZFMGEORI-FMCGGJTJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro incubated for 5 mins by FRET assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 448.52, ALogP 5.58, HBA 6, HBD 3, PSA 96.22, QED 0.42
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl
InChIKey: FCLOIQHNUARDSR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) expressed in HEK293 cells assessed as target engagement incubated for 1 hr by NanoBRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.94, ALogP 3.39, HBA 7, HBD 4, PSA 94.21, QED 0.47
Compound (SMILES): Nc1n[nH]c2nc(-c3ccccc3)cc(-c3ccccc3)c12
InChIKey: NGNHXYCLUMQSKR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human recombinant full length GST-tagged MNK1 expressed in baculovirus expression system using S6 peptide as substrate in presence of [gamma-33P]-ATP incubated for 60 mins by radiometric scintillation counting method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 286.34, ALogP 3.87, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: IBLLQGMGDOCGRD-UJACMYAQSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 5866 nM (pChEMBL 5.230000019073486)
Descriptors: MW 929.4, ALogP 12.5, HBA 11, HBD 2, PSA 155.56, QED 0.03
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccc2O)CC(O)=C1Sc1ccccc1Cl
InChIKey: ARSBHTFMIZULEW-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 424.91, ALogP 5.8, HBA 5, HBD 2, PSA 66.76, QED 0.52
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccc(C(F)(F)F)cc32)cc1
InChIKey: SDXHHGXXWKNKOD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.47, ALogP 5.78, HBA 3, HBD 2, PSA 44.37, QED 0.5
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: OCMLGWGNCCRASA-AERZKKPOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 595.87, ALogP 5.74, HBA 4, HBD 1, PSA 69.97, QED 0.12
Compound (SMILES): COc1ccc(C#N)c(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: JCKGQIGGDMBIJK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N2CCC(N3CC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1
InChIKey: UCTKXNQZFUSLQQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG/His-tagged HDAC1 expressed in Sf9 insect cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 483.57, ALogP 3.17, HBA 4, HBD 2, PSA 89.95, QED 0.32
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: HVYXBVYVVDINDV-QJESEZNXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.57, ALogP 0.39, HBA 11, HBD 3, PSA 161.38, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)c1
InChIKey: XBOCJJKBIHPDJL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.51, ALogP 3.52, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5ccccc5Cl)CC4)cc1c23
InChIKey: DRXSMCHDVCNGCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 498.03, ALogP 6.08, HBA 5, HBD 0, PSA 45.67, QED 0.25
Compound (SMILES): COc1cc(-c2ccc3c(c2)oc(=O)n3Cc2ccc(F)cc2)cnc1N
InChIKey: RQFMJZLSYXPUQF-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 RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 365.36, ALogP 3.43, HBA 6, HBD 1, PSA 83.28, QED 0.6
Compound (SMILES): CC(=O)OCC1Cc2c(-c3ccc(Cl)cn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: CUQHHZLDQFEPBI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 534.84, ALogP 7.41, HBA 4, HBD 1, PSA 59.42, QED 0.28
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)c(Cl)c2)o1
InChIKey: FNMHDFLXMHWFAX-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.87, ALogP 3.77, HBA 5, HBD 1, PSA 102.84, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2nc(-c3ccc4oc(N)nc4c3)nc(N3CCOCC3)n2)CC1
InChIKey: LHPYNJLWLFKFID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.47, ALogP 0.77, HBA 10, HBD 1, PSA 126.74, QED 0.64
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1n[nH]c2ccc(O[C@H](C)c3c(Cl)cncc3Cl)cc12
InChIKey: WXBJBEZSKZQYJD-ZUSMLRIVSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 4.28, HBA 6, HBD 3, PSA 101.16, QED 0.44
Compound (SMILES): Cc1nc(-c2cnc(N3CCCCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: UHWRZSFKINYFKS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.51, ALogP 3.72, HBA 8, HBD 1, PSA 101.82, QED 0.5
Compound (SMILES): CN(C)C1CCC(CCN(CCCc2c[nH]c3ccccc23)CCC2CCCCCC2)CC1
InChIKey: SDHJEPJJARZDKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 451.74, ALogP 7.27, HBA 2, HBD 1, PSA 22.27, QED 0.36
Compound (SMILES): CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ccc(C)cn2)C[C@@H]1C
InChIKey: NNJBTSIDNJHHQH-BLLLJJGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.41, ALogP 2.79, HBA 4, HBD 2, PSA 88.32, QED 0.9
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2cccnc2)C1
InChIKey: AACZENBYYTUWJZ-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 [35S]GTPgammaS binding incubated for 1 hr by [35S]GTP-gammaS binding assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.92, ALogP 4.44, HBA 6, HBD 1, PSA 101.22, QED 0.44
Compound (SMILES): CC(C)Nc1nc2cc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChIKey: QMBOURNZVJVAEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ATP measured after 1 hr by ADP-Glo assay
Measurement: IC50 = 2774 nM (pChEMBL 5.559999942779541)
Descriptors: MW 425.49, ALogP 2.17, HBA 10, HBD 1, PSA 101.67, QED 0.65
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNCc3ccccc3)o2)ccc1O
InChIKey: BOKDBZPQLCUKAX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant LDHA using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 323.35, ALogP 3.64, HBA 4, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: MYKORCFDSFAMND-XNRPTCFGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 301.73, ALogP -0.1, HBA 5, HBD 4, PSA 99.02, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)c(Cl)c2)[C@H]1NC(C)=O
InChIKey: FOYJKWRALBCSKJ-JIMJEQGWSA-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 = 58.85 nM (pChEMBL 7.230000019073486)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1
InChIKey: OIOZIHCKXDQTLW-XCVCLJGOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.23, ALogP 6.24, HBA 3, HBD 1, PSA 38.06, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C/C=C/c2ccccc2[N+](=O)[O-])CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ANXKDSGHIOOYGO-AARXTNMESA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 528.53, ALogP -0.25, HBA 13, HBD 5, PSA 229.01, QED 0.16
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O
InChIKey: WJZQXHVGEHXCJZ-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.5, ALogP 5.55, HBA 8, HBD 2, PSA 119.88, QED 0.25
Compound (SMILES): O=C(O)c1ccc2noc(-c3cccc(NC(=O)C4CC4)c3)c2c1
InChIKey: KNIAXVGIVSFMPE-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.32, ALogP 3.54, HBA 4, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1
InChIKey: GPXQUPCJIJBXHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.5, ALogP 5.25, HBA 4, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): CN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2C1
InChIKey: URIWSSKQIYOZQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473, ALogP 3.86, HBA 7, HBD 2, PSA 90.46, QED 0.56
Compound (SMILES): Cc1ccncc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: SYAFIJYSVIAGRY-YBLQJDFOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 4451 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.41, ALogP 2.94, HBA 5, HBD 1, PSA 76.47, QED 0.93
Compound (SMILES): Cc1nnc(SC(=O)c2cc3ccccc3o2)s1
InChIKey: VKEUTYNAGMHFPC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 276.34, ALogP 3.53, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): CN1C(=O)NC(c2ccc(C(F)(F)F)cc2)C2=C1c1ccccc1C2=O
InChIKey: REFOGHZBPCJINN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 29610 nM (pChEMBL 4.53000020980835)
Descriptors: MW 358.32, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: JCKROJPFLFDBOF-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.36, ALogP 5.78, HBA 3, HBD 1, PSA 38.06, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)Oc2cncc(NC(=O)Nc3ccccc3)c2)cc1
InChIKey: AADHUUUFMUHCRR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.55, QED 0.62
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: NFPYNBUHTPDWDW-MYFVKIJRSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 972.2, ALogP -0.16, HBA 14, HBD 11, PSA 306.38, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(N(C)C)cc1)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: DKECJEAQTQKSRK-FMMSGZDDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 555.72, ALogP 2.04, HBA 6, HBD 4, PSA 136.71, QED 0.2