lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2cc(F)c(F)c(F)c2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: XZPHNSYKOOCQKN-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.49, ALogP 1.45, HBA 7, HBD 1, PSA 119.08, QED 0.33
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NC(C)CN(C)C)cc4)cc3c21
InChIKey: OZJMIGQTICRRME-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 476.58, ALogP 3.27, HBA 7, HBD 2, PSA 93.42, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: SEEOWVKPSXYOMO-ILDAOAGGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 764.93, ALogP 2.18, HBA 8, HBD 6, PSA 200.64, QED 0.08
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2nsnc12
InChIKey: SORGPNYYBJNDME-UHFFFAOYSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 457.58, ALogP 3.25, HBA 7, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4cccc(N(C)C)c4)c3)c2)c1
InChIKey: XGLXQYSUNAPXDT-PAVKKKSZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 647.78, ALogP 5.82, HBA 8, HBD 2, PSA 95.61, QED 0.25
Compound (SMILES): CC(F)(F)c1cc(F)c(F)cc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(NC2CN(CCCF)C2)cc1
InChIKey: YBZBVRTUYQHMIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 572.6, ALogP 8.08, HBA 5, HBD 2, PSA 53.18, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(Cl)cc2)cc1
InChIKey: OEVYSRGAVMIHLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 324.83, ALogP 2.32, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): C=Cc1ncc2n1CCN(c1nc(=O)n(CC3CC3)c3nc(-c4c(O)cccc4F)c(F)cc13)C2
InChIKey: OKNYARPABMEABB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of BODIPY loaded KRAS G12C mutant (unknown origin) assessed as inhibition of GDP-GTP exchange rate in presence of SOS1/GppNHp incubated for 2 hr by BODIPY fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.49, ALogP 3.71, HBA 8, HBD 1, PSA 89.07, QED 0.47
Compound (SMILES): CC1CCCCN1CCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: PUSYJAGJTSJECQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.47, ALogP 4.7, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3cccc(F)c3)C2)cc1F
InChIKey: CRUVUAJAFLBHLV-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 347.41, ALogP 4.15, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCCO)nc12
InChIKey: BPNKLLKSLWWBAE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.52, ALogP 3.36, HBA 8, HBD 3, PSA 104.54, QED 0.3
Compound (SMILES): CCCC1CCCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
InChIKey: BDQZIUZHYGGIBI-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 463.62, ALogP 5.9, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): C[C@@H]1CN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)C[C@H](C)N1
InChIKey: DEUQAIWVYRNFIH-ZUCHBTRJSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 637.76, ALogP 5.08, HBA 10, HBD 2, PSA 138.22, QED 0.21
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
InChIKey: CKTHSNKTNFUNPZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 331.42, ALogP 4.85, HBA 4, HBD 1, PSA 42.99, QED 0.55
Compound (SMILES): COc1cccc(C2C(=O)N(C)c3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3N2C)c1
InChIKey: PCPSRBYCXQVKDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 954 nM (pChEMBL 6.019999980926514)
Descriptors: MW 454.51, ALogP 2.03, HBA 8, HBD 2, PSA 130.75, QED 0.6
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@@H]3CC[C@@H](O)C3)s2)c1
InChIKey: IGVYCVBUHQMNRZ-OPJGWUQDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 504.7, ALogP 4.6, HBA 6, HBD 5, PSA 85.42, QED 0.29
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C)C)CC3)nc12
InChIKey: XJGKAXITBMNERI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.54, ALogP 2.11, HBA 6, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1cccc(Cl)c1
InChIKey: ACKYZRJPNUWLOT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.99, ALogP 5.35, HBA 5, HBD 1, PSA 58.36, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: VGOALPIDEXVYQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.46, ALogP 4.89, HBA 6, HBD 1, PSA 77.11, QED 0.37
Compound (SMILES): C=CC(=O)N(C)c1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: GHXHYOMTISDBTP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 510.68, ALogP 3.94, HBA 8, HBD 1, PSA 83.06, QED 0.36
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)NCCN5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: ORBLGFXDUMALLT-HFSKIGCYSA-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 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 578.84, ALogP 5.64, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): Cc1cccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)c1
InChIKey: JQDWYTBSFRSWAD-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 316.36, ALogP 4.8, HBA 4, HBD 2, PSA 62.83, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(c3ccccn3)C(=O)C2)cc1OC
InChIKey: OAMBPXFOZYDURC-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroScale Thermophoresis (MST) assay
Measurement: Kd = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 297.31, ALogP 2.24, HBA 5, HBD 0, PSA 64.02, QED 0.87
Compound (SMILES): O=C(O)CNc1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: FYBXLNRVHQMALZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.33, ALogP 3.69, HBA 4, HBD 4, PSA 90.04, QED 0.54
Compound (SMILES): O=C(NCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DUVHFMQIVDAAHE-JEECLSMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 901.05, ALogP 5.54, HBA 6, HBD 4, PSA 157.02, QED 0.11
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-KJFLPAQCSA-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 = 4269 nM (pChEMBL 5.369999885559082)
Descriptors: MW 929.4, ALogP 12.5, HBA 11, HBD 2, PSA 155.56, QED 0.03
Compound (SMILES): COc1ccccc1NC(=O)c1noc2ccccc12
InChIKey: FQLLQIKRGKQKDV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 268.27, ALogP 3.09, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(c4c3CCC3C(CC4)C3COC(=O)NCCOCCOCCOCCOCCC(=O)O)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WBTHAPYEEKFPSX-GFOHKEJPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 2548.95
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1cccc2ccccc12
InChIKey: BYDCVNZYIOEBTJ-SFHVURJKSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of human serum vanin-1 using pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.42, ALogP 1.84, HBA 4, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CNC(=O)c1cc(F)c(-c2nc3cc(C)ccc3n2CC2CCCN(C(=O)OC)C2)c(F)c1
InChIKey: NKHHRLBCVCBDBN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor by cell based assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 456.49, ALogP 4.13, HBA 5, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccc(F)cc2)C(=O)N1
InChIKey: AYFFCMCTBRPUQM-DTXPUJKBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 606.74, ALogP 3.58, HBA 5, HBD 3, PSA 116.84, QED 0.47
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCCCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: CQESUDQYWVSEJC-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 392.48, ALogP 5.64, HBA 5, HBD 1, PSA 83.21, QED 0.37
Compound (SMILES): Cc1cc(N)c(S(N)(=O)=O)cc1C(=O)Nc1ccc(F)c(C#N)c1
InChIKey: URLYJGMFWIWHQP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 348.36, ALogP 1.49, HBA 5, HBD 3, PSA 139.07, QED 0.72
Compound (SMILES): Cn1cccc1C(=O)N1CCN(C(=O)Nc2ccc(N3CCC(C(=O)N4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)CC1
InChIKey: VRNMALHFNHEWOB-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to recombinant human H-PGDS incubated for 1 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 123.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 763.86, ALogP 1.98, HBA 10, HBD 2, PSA 167.92, QED 0.36
Compound (SMILES): CCN(c1cc(O[C@H]2C[C@H](N3CCCCC3)C2)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCC(F)(F)CC1
InChIKey: GZRNNZRRQXGVLG-SOAUALDESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 600.75, ALogP 5.73, HBA 6, HBD 2, PSA 86.9, QED 0.36
Compound (SMILES): Clc1ccc(Nc2ncnc3[nH]ccc23)cc1Br
InChIKey: RQMAIPGTFTXFPX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.58, ALogP 4.12, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)ncc2Cl)s1
InChIKey: XUSXYTHXOGZIGI-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 482.05, ALogP 5.61, HBA 6, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)N3C([2H])([2H])CCC3([2H])[2H])cc2)c1OC
InChIKey: WZBGUPPRTZADHC-KEDDFYHOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 557.61, ALogP 3.43, HBA 8, HBD 4, PSA 154.65, QED 0.31
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cn[nH]c3)cc3cc[nH]c23)CC1
InChIKey: XVXHVBSXUACEGG-IYARVYRRSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 382.46, ALogP 3.26, HBA 4, HBD 3, PSA 92.03, QED 0.55
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCN4CCN(CCO)CC4)cc1c23
InChIKey: CTCXSJUUSGIYON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 403.48, ALogP 2.43, HBA 6, HBD 1, PSA 65.9, QED 0.53
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCC(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1
InChIKey: YYFVHQMIWKKSQB-KGZCNRADSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 708.86, ALogP 3.64, HBA 7, HBD 5, PSA 178.52, QED 0.1
Compound (SMILES): O=C(O)CNC(=O)c1nc(OC2CCC2)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: LLKFZTQLLGDDDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 408.41, ALogP 3.48, HBA 6, HBD 3, PSA 117.98, QED 0.55
Compound (SMILES): COc1ccc(CNc2nc3cc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)ccc3o2)cc1
InChIKey: GJGOLMLTQZUCGG-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 503.56, ALogP 2.97, HBA 11, HBD 1, PSA 110.9, QED 0.4
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C)c3)nc2)c1F
InChIKey: CHPINAZPEONSQU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in sf21 insect cells preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 568.67, ALogP 4.62, HBA 9, HBD 1, PSA 75.22, QED 0.4
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCCO2
InChIKey: JDNVNTCGESXSFD-VBKFSLOCSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.36, ALogP 2.95, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(F)c(-c4cnc5c(c4C)NCCO5)cc32)c1C
InChIKey: YPBLMLGPKXKCHA-BKUYFWCQSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 546.65, ALogP 4.51, HBA 6, HBD 4, PSA 111.38, QED 0.31
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCN4CCCCC4)cc1c23
InChIKey: CSMDIFSZWIBJES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.44, ALogP 4.31, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): CC(=O)C[C@@]1(O)C(=O)C2=C3O[C@H](C)C(C)(C)[C@]3(O)C(=O)c3c(C)cc(O)c(c32)C1=O
InChIKey: HUHPJCXENHMHHQ-ZOYAPWFGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using hippuryl-histidyl-leucine as substrate pre-incubated with compound for 10 mins followed by substrate addition measured after 60 mins by HPLC analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.41, ALogP 1.26, HBA 8, HBD 3, PSA 138.2, QED 0.62
Compound (SMILES): C#CCS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2csc3ccccc23)cc1
InChIKey: QEJDBDYWAGDSOL-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 566.14, ALogP 6.64, HBA 5, HBD 0, PSA 63.68, QED 0.19
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1
InChIKey: LLRSNVNZYTWKPN-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 609.77, ALogP 4.82, HBA 7, HBD 1, PSA 95.08, QED 0.35
Compound (SMILES): Cc1nc2ccc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)cc2n1C
InChIKey: FXJVNDJFCCCBEO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.9, ALogP 5.27, HBA 7, HBD 1, PSA 77.63, QED 0.37
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](n2nnc3c(NCc4ccco4)ncnc32)C[C@@H]1O
InChIKey: IZPAOFVHNJWLSN-UMNHJUIQSA-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 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 409.43, ALogP -0.04, HBA 11, HBD 3, PSA 171.28, QED 0.48
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1F)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: HNDYIFVKPPTKMT-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 558.65, ALogP 3.46, HBA 4, HBD 2, PSA 98.82, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(O)c4)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: WQKUQCRIBBKPCU-QSNYBYPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 625.51, ALogP 2.14, HBA 11, HBD 6, PSA 165.65, QED 0.14
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: CLBDYVARGPIGQW-OJFNHCPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.55, ALogP 0.57, HBA 5, HBD 4, PSA 127.84, QED 0.4
Compound (SMILES): CC(C)(O)C1CN(c2cc(Nc3cc(Oc4cn(C5CC5)nc4C4CCOCC4)ccn3)ccn2)C1
InChIKey: POYOIQVFIQTDPH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.61, ALogP 4.65, HBA 9, HBD 2, PSA 97.56, QED 0.47
Compound (SMILES): NOCc1cc2ccccc2o1
InChIKey: CPMXCGSFDRVZKL-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 163.18, ALogP 1.82, HBA 3, HBD 1, PSA 48.39, QED 0.69
Compound (SMILES): CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1O
InChIKey: LDSUSZCVKGCAOW-QHKPTMJCSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 450.44, ALogP 2.21, HBA 10, HBD 2, PSA 141.12, QED 0.52
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@H]4CCCc5cc(C#N)ccc54)cc23)cc(C)n1
InChIKey: DFSMRMOJSDQSDN-QHCPKHFHSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.49, ALogP 5.6, HBA 4, HBD 2, PSA 77.39, QED 0.47
Compound (SMILES): CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: KKVDLZGVRGBKOA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.49, ALogP 4, HBA 7, HBD 2, PSA 84.31, QED 0.39
Compound (SMILES): Cc1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)nc1
InChIKey: MOZWZZUFWVJVEO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 542.91, ALogP 3.3, HBA 10, HBD 1, PSA 112.52, QED 0.33
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(-c2ccc(CNCC3(N4CCCC4)COC3)o2)c1
InChIKey: AXXFCRKGABNLSP-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 414.86, ALogP 4.57, HBA 4, HBD 1, PSA 37.64, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIKey: XKZOMGAAUPUXSS-HBQBBNSBSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 capsid protein hexamer assessed as dissociation constant by SPR analysis
Measurement: Kd = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 1550.82
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: YDVIZBLPYPPUPF-ZDHYPXPISA-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 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 578.64, ALogP -0.47, HBA 10, HBD 5, PSA 217.74, QED 0.2
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: UCBIZNJOYZSQTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 549.6, ALogP 5.73, HBA 4, HBD 3, PSA 90.12, QED 0.27
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1cc(F)ccc1O
InChIKey: QVBGTEYBJPDZHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 298.32, ALogP 2.95, HBA 3, HBD 4, PSA 68.28, QED 0.56
Compound (SMILES): Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OCC(O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CVTIKPWJHQIBIG-BEDASJRDSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 443.25, ALogP -2.27, HBA 10, HBD 7, PSA 243.34, QED 0.19
Compound (SMILES): N#Cc1cccc(Cc2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)c1
InChIKey: VHEXQNSTCQVXBK-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 422.49, ALogP 3.6, HBA 6, HBD 2, PSA 98.87, QED 0.52
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(F)c(-c4ccco4)c3)ccc21
InChIKey: XKXGXOUSPFACHN-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 400.43, ALogP 3.8, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3cc(OC)ccc3[nH]2)c(F)c1
InChIKey: UKLOLCACYKHDOT-APPDUMDISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 373.36, ALogP 2.86, HBA 4, HBD 2, PSA 76.24, QED 0.74
Compound (SMILES): C#CCCN(C)CCN(C)c1ccc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC)n2)cc1NC(=O)C=C
InChIKey: YGEXLYVTDJOXRE-OQUNMALSSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 571.08, ALogP 2.95, HBA 10, HBD 2, PSA 110.31, QED 0.28
Compound (SMILES): COc1ccccc1/C=C/C=C(\Br)S(=O)(=O)F
InChIKey: WTWKEUPSPLHYDX-JRRWEWNMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE preincubated for 5 mins followed by BuCh addition measured after 5 mins by Ellman's method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 321.17, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: KLNZCFJTPHITKY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium accumulation measured at 180 sec by fluorescence based microplate reader analysis
Measurement: EC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.81, ALogP 3.98, HBA 4, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)/C(Cl)=C/C2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: YWLKQVQGTHRESO-HYARGMPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.97, ALogP 4.47, HBA 5, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1cccc2c1nc(-c1cncc(-c3cc(F)cc(C#N)c3)c1N1CC[C@H](N)C1)n2C
InChIKey: QIVSEUVGQLHMOY-IBGZPJMESA-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 426.5, ALogP 4.16, HBA 6, HBD 1, PSA 83.76, QED 0.53
Compound (SMILES): CN(CCCOc1ccc([N+](=O)[O-])cc1)C(=O)c1cnc(CC(=O)c2ccc3c(c2)OCO3)nc1
InChIKey: DVLUABFMKPMTHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 478.46, ALogP 3.08, HBA 9, HBD 0, PSA 133.99, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: INTCSWRJANFZJO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 3.84, HBA 6, HBD 2, PSA 109.32, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCC(c2ccccc2)N2CCN(C)CC2)cc1
InChIKey: HKOVPBBLWISEDY-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reuptake incubated for 5 mins by LCMS assay
Measurement: EC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 396.49, ALogP 1.74, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): N/C(=N\c1ncc(C(=O)c2cc(Cl)ccc2O)cn1)Nc1ccc(F)cc1
InChIKey: GCSNGZIIPWPARP-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 expressed in HEK293-Blue hTLR4 cells assessed as SEAP expression
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.79, ALogP 3.26, HBA 5, HBD 3, PSA 113.49, QED 0.36
Compound (SMILES): O=c1ccc(-c2ccc(N3CCOCC3)cc2)nn1CCc1ccc2ncccc2c1
InChIKey: FLWZIEQHIWTQOI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 207.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.49, ALogP 3.54, HBA 6, HBD 0, PSA 60.25, QED 0.5
Compound (SMILES): COc1cc(CCNC2COc3ccccc32)c(OC)cc1Br
InChIKey: ZZPBCWVOHRBRPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as beta arrestin-2 recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 378.27, ALogP 3.73, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): CC1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(Cl)c1)C3
InChIKey: KRPUKWADPQKXQJ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.86, ALogP 2.99, HBA 4, HBD 1, PSA 70.47, QED 0.79
Compound (SMILES): COc1ccc2nc(-c3ccccc3C)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: MVYWOEIGEJNXNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 500.58, ALogP 4.61, HBA 6, HBD 2, PSA 116.31, QED 0.37
Compound (SMILES): COc1cc(O)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIKey: VWEJQYMGCBURAZ-AZGAKELHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 13.67 nM (pChEMBL 7.860000133514404)
Descriptors: MW 601.68, ALogP 3.37, HBA 9, HBD 3, PSA 168.54, QED 0.19
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)nc1)N1CCN(Cc2ccc(Br)c(F)c2)CC1
InChIKey: GYCZEAOFTKUBET-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 = 295.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 590.38, ALogP 5.68, HBA 6, HBD 0, PSA 75.36, QED 0.28
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
InChIKey: GETZDLDQXLFTNH-SIHBAMTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 612.52, ALogP 5.62, HBA 9, HBD 1, PSA 90.1, QED 0.27
Compound (SMILES): Fc1cccc(F)c1CC1(Cn2ccnc2)COC(c2ccc(-c3ccsc3)cc2)=N1
InChIKey: SUTLPHKRYHSHHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using as phenacetin substrate incubated for 10 min followed by NADPH addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.5, ALogP 5.35, HBA 5, HBD 0, PSA 39.41, QED 0.41
Compound (SMILES): COc1ccc2cc(C(=O)c3ccc(C#N)cc3)oc2c1
InChIKey: RPRSCHYTOJQFOV-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 277.28, ALogP 3.54, HBA 4, HBD 0, PSA 63.23, QED 0.69
Compound (SMILES): Cc1cc(C2CC2)ccc1C1=C(c2ccc(C=C3CN(CCCF)C3)cc2)c2ccc(C(=O)O)cc2CCC1
InChIKey: BIEKUHNAASOQJB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha receptor degradation in human MCF7 cells incubated for 4 hrs by in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 521.68, ALogP 7.92, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc3[nH]cnc23)[C@H]2C=C[C@@H]1C2
InChIKey: ZUJZRQCYAFOWJY-IDCJVQTKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.53, ALogP 2.42, HBA 7, HBD 4, PSA 141.92, QED 0.42
Compound (SMILES): CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(CC)C1=S
InChIKey: BRXABVXVKWHMFF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS-7 cells using p-Nph-5'-TMP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 430.53, ALogP 3.92, HBA 5, HBD 0, PSA 58.44, QED 0.35
Compound (SMILES): CSc1ccc2c(c1)CC(N1CCN(C)CC1)c1ccccc1S2
InChIKey: OKRSWVRGKPFTBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4ccn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
InChIKey: PZYIOUIJGNDIOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.67, ALogP 5.1, HBA 7, HBD 1, PSA 70.47, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BBWUQSWQCVCFCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human wild type adenosine A2A receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 309.77, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.95
Compound (SMILES): NC(=O)[C@H]1CCN(c2ccc3c(c2)C(=O)OC3Cc2ccc(F)c(F)c2)C1
InChIKey: RSFVAAYKNUXYBQ-RSXQAXDFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.37, ALogP 2.73, HBA 4, HBD 1, PSA 72.63, QED 0.84
Compound (SMILES): c1ccc2c(CNCC3(N4CCCC4)COC3)c[nH]c2c1
InChIKey: WEOKPPOMOBQAJD-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.39, ALogP 2.12, HBA 3, HBD 2, PSA 40.29, QED 0.88
Compound (SMILES): CC(=O)N1c2ccccc2[C@H](Nc2cnc(C)cn2)C[C@@H]1C
InChIKey: BCAKSZRDYBGFIC-SWLSCSKDSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.08, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CN(CCNC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1
InChIKey: ZUVPXQREVLZXHZ-QGZVFWFLSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.55, ALogP 2.46, HBA 5, HBD 3, PSA 119.66, QED 0.62
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2cn([C@@H]3CN[C@H](C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)C3)nn2)c1
InChIKey: BLOQVLVYNHGRHT-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 14.47 nM (pChEMBL 7.840000152587891)
Descriptors: MW 535.96, ALogP 4.04, HBA 7, HBD 2, PSA 105.04, QED 0.47