lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(OCCO)cc1
InChIKey: YXMMDIWPWVEDPY-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.87, ALogP 5.02, HBA 4, HBD 3, PSA 70.59, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3)nc3[nH]ncc23)n[nH]1
InChIKey: CTKWGPSDOQLVKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of recombinant human PLK4 incubated for 60 mins by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 338.35, ALogP 2.88, HBA 6, HBD 4, PSA 107.2, QED 0.45
Compound (SMILES): CCCSC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: AREKLEPKFWPMCX-GQCTYLIASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self aggregation after 24 hrs by thioflavin-T fluorescence method
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.31, ALogP 2.78, HBA 4, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2CC1[C@@H](N1CCCC1)C2
InChIKey: ZOMLWEGVNXSCIQ-GMXGEUMGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 367.32, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C(NCCc1cccc(-c2cnc3[nH]ccc3c2)c1)c1cccc(C(F)(F)F)c1
InChIKey: DGMRBKNFUGWGID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HCT-116 cells transfected with TOPFlash luciferase reporter plasmid assessed as reduction in TCF/LEF transcriptional activity
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.41, ALogP 5.22, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: LWGJMWHSNQUWKR-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 309.37, ALogP 3.82, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CCN(CC)CCNC(=O)CC(CC(=O)N(CC)C1Cc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: GHZNGTNWTHTKOF-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of SAH hydrolase (unknown origin)
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 484.08, ALogP 4.68, HBA 3, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)/C(C#N)=C/C2CC2)cc1
InChIKey: TVQYWZTYAZHMDX-BNWMUQOKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 642.8, ALogP 2.88, HBA 6, HBD 5, PSA 169.29, QED 0.14
Compound (SMILES): N#Cc1ccnc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cc2)c1
InChIKey: WLLDMPYXNGNYHQ-BVAGGSTKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.55, ALogP 3.49, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4ccccc4)oc23)c1
InChIKey: WBVRFBWOVKHFHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 536.56, ALogP 6.3, HBA 6, HBD 1, PSA 90.54, QED 0.26
Compound (SMILES): Cc1nc(-c2cnc(NC3CC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: SIRQRDSFAAUTAY-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 415.46, ALogP 3.3, HBA 8, HBD 2, PSA 110.61, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)COc2ccc(Cl)nc2Cl)n(C2CCS(=O)(=O)C2)n1
InChIKey: VZYKJKLYVQMMMF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 3472 nM (pChEMBL 5.460000038146973)
Descriptors: MW 419.29, ALogP 2.27, HBA 7, HBD 1, PSA 103.18, QED 0.75
Compound (SMILES): COc1cc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
InChIKey: OANLKDACTIRKTE-HITUISKBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor expressed in CHO-K1 cell membrane measured after 2 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 790.91, ALogP 5.99, HBA 11, HBD 5, PSA 171.68, QED 0.06
Compound (SMILES): O=C(Nc1cccc(O)c1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: JJUPLPWLNINRPU-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 307.69, ALogP 3.6, HBA 4, HBD 3, PSA 104.5, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2nncc2-c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: XHTKEWSTFBVAFG-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 557.32, ALogP 2.78, HBA 10, HBD 3, PSA 131.34, QED 0.32
Compound (SMILES): Fc1ccc2[nH]cc(CNCC3(N4CCCC4)COC3)c2c1
InChIKey: HEITYUGSTZMVQI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 303.38, ALogP 2.26, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc1ccccc1)CCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: IZIKVHMTAITDNL-GBTKGROXSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 630.69, ALogP 5.34, HBA 7, HBD 2, PSA 120.03, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1
InChIKey: PJHHHUZLXKWODD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.44, ALogP 2.55, HBA 5, HBD 3, PSA 135.43, QED 0.4
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F
InChIKey: PIYDGHWVVUCTNS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.53, ALogP 3.5, HBA 7, HBD 1, PSA 87.38, QED 0.35
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIKey: GMWRFIUJXJEXQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 334.24, ALogP 1.4, HBA 9, HBD 7, PSA 171.82, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YKMUNIWGEDHADR-MNMFQCECSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 264.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.55, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): C[N+]1(C)CCC[C@@H]1COc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: RCXIROMSFPNTIA-YFTZVAJPSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.45, ALogP 4.47, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): O=C(c1cc2ccccc2n1Cc1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIKey: WBAUABWXAYXASI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.47, ALogP 3.58, HBA 5, HBD 0, PSA 54.26, QED 0.51
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIKey: YEYHKPJJFJZAKC-OYKKKHCWSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of ovine COX-2 using arachidonic acid as substrate measured after 2 mins by colorimetric enzyme immune assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.41, ALogP 4.02, HBA 5, HBD 2, PSA 99.07, QED 0.38
Compound (SMILES): Cc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)NS(C)(=O)=O
InChIKey: LGOYOFOGFSQJCL-CQSZACIVSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.11, ALogP 4.78, HBA 9, HBD 2, PSA 138.26, QED 0.29
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccccc2C(=O)O)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: VOMKLSFZTLIXHR-FCTXCRTPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 754.66, ALogP 7.9, HBA 6, HBD 5, PSA 136.99, QED 0.1
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(N3CCCCC3)c3ccccc3[n+]2C)cc1.[I-]
InChIKey: KFWZCKIYOHMHTK-UHFFFAOYSA-M
Target: Cell division protein FtsZ (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A031
Assay: Binding affinity to Staphylococcus aureus FtsZ assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.54, ALogP 4.89, HBA 2, HBD 0, PSA 10.36, QED 0.6
Compound (SMILES): COc1ccccc1-c1cnc2ccc(N3CC[C@H](N(C)C(=O)C(C)(C)C)C3)nn12
InChIKey: HODWICYIOIDOJA-INIZCTEOSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Binding affinity to AAK1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 407.52, ALogP 3.49, HBA 6, HBD 0, PSA 62.97, QED 0.66
Compound (SMILES): COc1cc(C(=O)N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: DMUZVZSTTXCLPB-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of recombinant full length human His-tagged NUAK1 expressed in Baculovirus expression system
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 571.69, ALogP 2.51, HBA 10, HBD 1, PSA 100.62, QED 0.49
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(N2Cc3ccccc3C2)n1
InChIKey: GIAPZUMGJMVXLT-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 400.36, ALogP 2.68, HBA 6, HBD 2, PSA 97.03, QED 0.4
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cn3cnnc23)CC1
InChIKey: JQIXEQKFEKDMKK-SHTZXODSSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.49, ALogP 2.56, HBA 8, HBD 1, PSA 90.64, QED 0.61
Compound (SMILES): NC1=NC(c2ccc(F)cc2)CC(=O)N1
InChIKey: WDWGKCXMGPQXJD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) using M-240 (methoxycoumarin-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys-dinitrophenyl) peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 15 mins by fluorescence based analysis
Measurement: IC50 = 18030 nM (pChEMBL 4.739999771118164)
Descriptors: MW 207.21, ALogP 0.7, HBA 3, HBD 2, PSA 67.48, QED 0.71
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3cnn(CCCN(C)C)c3)n2)c1Cl
InChIKey: RHLRQFRHMLTKDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.45, ALogP 4.89, HBA 11, HBD 2, PSA 115.14, QED 0.27
Compound (SMILES): CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2
InChIKey: KSQQGMXBOLHOQA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 605.07, ALogP 6.78, HBA 8, HBD 2, PSA 82.62, QED 0.27
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(C#N)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: UVIYIHKXWCQBNH-KPZWWZAWSA-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 = 2917 nM (pChEMBL 5.539999961853027)
Descriptors: MW 448.35, ALogP 3.05, HBA 7, HBD 1, PSA 97.17, QED 0.76
Compound (SMILES): O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
InChIKey: KOZGEDUWAQFVAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal GST-tagged human NSD2 PWWP1 domain (208 to 369 residues) expressed in Escherichia coli BL2I (DE3) cells assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.46, ALogP 2.86, HBA 6, HBD 2, PSA 113.52, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCCCCc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FGCOMKWNQBEEQO-NUJRNOJUSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3392.99
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCNCC4)cc3n2)cc1
InChIKey: PPISMDGZKQTGNI-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 308.39, ALogP 2.42, HBA 5, HBD 1, PSA 41.8, QED 0.81
Compound (SMILES): COc1cc2cnnc(N[C@H](C)c3cccc4ccccc34)c2cc1OC
InChIKey: CSOFPCYTTPOYRD-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 359.43, ALogP 4.97, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): COCCC(=O)N[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: MOPGMSWMRUESSB-HZPDHXFCSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 510.4, ALogP 3.61, HBA 8, HBD 2, PSA 106.85, QED 0.39
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc(O)cc3O)ccc12
InChIKey: LXXZIOLLXUZZEJ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.29, ALogP 2.86, HBA 4, HBD 3, PSA 77.73, QED 0.5
Compound (SMILES): CCN1C(=O)COc2c(CN3CCOCC3)cc(Nc3cc(-c4ccc(F)cc4OC)c(F)cn3)cc21
InChIKey: RUTXXKRYVSLBCD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 10 mins followed by ATP and CTD3 addition and measured after 30 mins by mobility shift assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.54, ALogP 4.36, HBA 7, HBD 1, PSA 76.16, QED 0.51
Compound (SMILES): CCOC1(c2cc(O)ccc2O)C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1
InChIKey: OEZBWVDBROYJOW-LICLKQGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate incubated for 20 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 386.49, ALogP 5.24, HBA 5, HBD 2, PSA 75.99, QED 0.34
Compound (SMILES): O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccccc1
InChIKey: ITYLIHBJQIGSFJ-PKOBYXMFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 11.42 nM (pChEMBL 7.940000057220459)
Descriptors: MW 279.38, ALogP 4.6, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): NCC1CN(c2c(-c3nc4c(F)cc(F)cc4[nH]3)cncc2-c2ccccc2F)C1
InChIKey: IBKMMRIGTODZNO-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.42, ALogP 4.1, HBA 4, HBD 2, PSA 70.83, QED 0.53
Compound (SMILES): COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)Nc3ccccc3OC)c(=O)c3ccccc32)cc1Cl
InChIKey: KZTLYWHETNSNMZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 552.97, ALogP 3.12, HBA 9, HBD 2, PSA 129.89, QED 0.33
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCCCC1)c1ccc(F)s1
InChIKey: JOKPYJKZNAPVSV-BJESRGMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 501.72, ALogP 5.91, HBA 6, HBD 1, PSA 63.05, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c(F)cccc1F)C(=O)N[C@H](C#N)CCc1ccccc1
InChIKey: ZRVLIJFCKUVVSD-PXNSSMCTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of full length Trypanosoma brucei rhodesiense rhodesain expressed in pichia pastoris using Cbz-Phe-Arg-AMC as substrate measured for 10 mins by fluorometric enzyme assays
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.47, ALogP 3.75, HBA 3, HBD 2, PSA 81.99, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)nc2)CC1
InChIKey: PUWXPMFEDYRLTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.39, ALogP 4.15, HBA 8, HBD 2, PSA 87.38, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=S)NCCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VKGNKQJDJRAOGD-FCCDFKFJSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged SIRT2 (unknown origin) desuccinylase activity incubated for 12 mins by HPLC based assay
Measurement: IC50 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 733.85, ALogP -5.32, HBA 11, HBD 14, PSA 352.31, QED 0.02
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C(F)(F)F)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: YXJORAFRRFTOMV-MSOLQXFVSA-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 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 524.98, ALogP 3.55, HBA 6, HBD 2, PSA 90.46, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCc3ccccc3C2)ccc1OCCCCN(CNCc1ccccc1)CNCc1ccccc1
InChIKey: SRWMCJXGMSTNHF-XUTLUUPISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 618.82, ALogP 6.25, HBA 6, HBD 2, PSA 66.07, QED 0.08
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TVTLNOGILISOFW-JYFHCDHNSA-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 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 530.62, ALogP 3.29, HBA 6, HBD 4, PSA 127.17, QED 0.28
Compound (SMILES): CC(C)(O)c1ccc(N2Cc3c(ccnc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIKey: WXGMKOFTPHNYIH-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hrs by Rapidfire mass spectrometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.45, ALogP 4.78, HBA 4, HBD 1, PSA 62.66, QED 0.62
Compound (SMILES): CCCNCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: NKZUCJQAXWLRQW-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 512.49, ALogP 5.38, HBA 8, HBD 3, PSA 114.2, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: BMWRWIHOTJXQGD-SCHPXODMSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1583.81
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(CCCCCCCCC(=O)NO)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: MQRXOGKDTOZIRP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 729.97, ALogP 5.66, HBA 9, HBD 4, PSA 143.13, QED 0.08
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4nc(Oc5cccc6c5C(=O)CC6)c5cc[nH]c5n4)cc3)CC2)CC1
InChIKey: WMRLCSWVZHWSMO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 537.67, ALogP 4.84, HBA 8, HBD 2, PSA 89.62, QED 0.36
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)N2CC[C@H](c3ccncc3)C[C@H]2C)c1
InChIKey: VZCZWMCVWVMSHB-MDZRGWNJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant N-terminal GST-tagged human ROCK2 (5 to 554 residues) expressed in baculovirus infected Sf9 cells using S6K as substrate incubated for 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 353.47, ALogP 4.13, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): CN1CCC(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ncc4c3)cc2)CC1
InChIKey: QFYMVGXUJLQFBT-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 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 535.67, ALogP 5.56, HBA 7, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC(NC(=O)C4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): Cc1ccccc1-n1nc(C)c(C(=O)Nc2ccc3ccccc3n2)c1C
InChIKey: VKYMIZSTCGMVHJ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.43, ALogP 4.6, HBA 4, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: DBTXTRWBTMBPLO-INNPVCQVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant 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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 557.7, ALogP 3.46, HBA 10, HBD 2, PSA 124.44, QED 0.45
Compound (SMILES): CN(C(=O)CCc1ccccc1)[C@@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: FHLUCGJGEKUBEX-LPOYZYTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 486.66, ALogP 4.45, HBA 4, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): CCCCN(CCc1c[nH]c2ccc(O)cc12)CCC1CCCCCC1
InChIKey: ZJMGSKVMXSUXBO-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 = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 356.55, ALogP 5.88, HBA 2, HBD 2, PSA 39.26, QED 0.55
Compound (SMILES): CC[C@@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: FVTPBHZOUZEZIV-NRSPTQNISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.89
Compound (SMILES): O=C(C[C@@H](CN1CCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: AMLGIKAGXDSSRQ-IBGZPJMESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 1207 nM (pChEMBL 5.920000076293945)
Descriptors: MW 567.6, ALogP 5.18, HBA 5, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: PXXWACMKUYEVOD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 289.4, ALogP 3.38, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cccc(Cl)c1C
InChIKey: HQOAXKYJAIZRSV-VKAVYKQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 416.88, ALogP 5.93, HBA 4, HBD 2, PSA 82.35, QED 0.35
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)Cc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)cc2)C(C)(C)C)cc1
InChIKey: PJYZWCPLYVFKHH-PNWJTEEHSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant WDR5 (unknown origin) expressed in Escherichia coli BL21 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 1060.21
Compound (SMILES): NC(=S)c1ccc(F)cc1
InChIKey: VQFOHZWOKJQOGO-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 155.2, ALogP 1.46, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): Cc1ccc(C)c(-n2nc(C)c(C(=O)Nc3ccc4ccccc4n3)c2C)c1
InChIKey: RSKPZTWHOZOAOS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.46, ALogP 4.91, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): COc1cccc(O[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: BXIXAVMJHWVWHC-NKYRPOHVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 457.49, ALogP 0.86, HBA 11, HBD 4, PSA 144.01, QED 0.4
Compound (SMILES): CCCCN(CCOc1ccc2ccc(OC(=O)N(C)C)cc2c1)CCC1CCCCCC1
InChIKey: RVORUKDDDQQCTE-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 454.66, ALogP 6.74, HBA 4, HBD 0, PSA 42.01, QED 0.35
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2ncc(-c3ccc(Cl)cc3)o2)c(F)c1
InChIKey: HSQAFHDNXKNONB-UGSOOPFHSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.82, ALogP 3.98, HBA 5, HBD 2, PSA 76.39, QED 0.65
Compound (SMILES): Cc1ccc(N2CCN(CCCCC3C(=O)Nc4ccccc43)CC2)cc1
InChIKey: CKVWSZXKFYZQFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human recombinant 5-HT7 receptor assessed as inhibition constant
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 363.51, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1cc2cc(Cl)ccc2n1Cc1ccc(F)cc1
InChIKey: QPCNZMHUJZKEPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) using arachidonic acid as substrate and measured by fluorometric assay
Measurement: IC50 = 406.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.93, ALogP 5.94, HBA 2, HBD 2, PSA 49.82, QED 0.33
Compound (SMILES): O=C(NCCCCCCCCO)[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: IGZJYORSGJZWAJ-LLULLSGYSA-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 921.15, ALogP 5.53, HBA 7, HBD 5, PSA 177.25, QED 0.07
Compound (SMILES): O=c1ccc(-c2ccccc2O)nn1CCCCCCN1CCCC1
InChIKey: BRWLLINBIKWHDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.46, ALogP 3.27, HBA 5, HBD 1, PSA 58.36, QED 0.75
Compound (SMILES): CCN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1
InChIKey: SOMGNAPTVBHBOO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 1.64, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CCN(C(=O)Cc1cccc(OC)c1)C1CCCc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc21
InChIKey: XSUFQYDPVJKPPD-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 655.82, ALogP 6.34, HBA 6, HBD 1, PSA 105.25, QED 0.2
Compound (SMILES): CC(C)(C)NC(CO)c1ccc(N)c([N+](=O)[O-])c1.Cl
InChIKey: RBXGHVSDXGUFNC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 3115 nM (pChEMBL 5.510000228881836)
Descriptors: MW 253.3, ALogP 1.6, HBA 5, HBD 3, PSA 101.42, QED 0.43
Compound (SMILES): COc1cccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)c1
InChIKey: MQXFCSCNEMXIHY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 401.47, ALogP 4.03, HBA 6, HBD 4, PSA 103.71, QED 0.48
Compound (SMILES): NCC(=CF)COc1ccccc1
InChIKey: QECALCOIXVDTFH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Inhibition of recombinant human SSAO
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 181.21, ALogP 1.88, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): C=CC(=O)N(CC#N)CCCCCCCCCCCCCC
InChIKey: RIIUZCPEMOKUSJ-UHFFFAOYSA-N
Target: Palmitoyltransferase ZDHHC20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5W0Z9
Assay: Inhibition of human myc-His6-tagged zDHHC20 expressed in HEK293T cells using 5-FAM-GTQGCMGLPCVVM-COOH as substrate preincubated for 1 hr followed by substrate addition and measured at 1 min interval for 2 hrs in presence of palmitoyl-CoA by fluorescence polarization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 306.49, ALogP 5.23, HBA 2, HBD 0, PSA 44.1, QED 0.24
Compound (SMILES): Nc1cc(Br)c(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(N)(=O)=O
InChIKey: BXBOKCJXDXIZPJ-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.2, ALogP 2.35, HBA 4, HBD 3, PSA 115.28, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)nc23)cc1)N1CCCC1
InChIKey: BDSZDRUCZASOJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 467.57, ALogP 4.36, HBA 5, HBD 1, PSA 74.35, QED 0.47
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(CNCCO)c1ccc(Cl)cc1F
InChIKey: LJVXKFRDDISGSK-ULWUHOHFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 634.55, ALogP 5.99, HBA 5, HBD 5, PSA 110.69, QED 0.18
Compound (SMILES): O=C(CCCCn1cc(-c2ccc3ncnc(Nc4ccccc4F)c3c2)nn1)NO
InChIKey: GFQVWAVVNKSCBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 421.44, ALogP 3.45, HBA 8, HBD 3, PSA 117.85, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccc(OC(F)(F)F)cc3)c2c1
InChIKey: SDZIRXZVVVJXPI-KRXBUXKQSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 349.26, ALogP 4.49, HBA 4, HBD 1, PSA 72.56, QED 0.7
Compound (SMILES): Fc1c(F)c(F)c(Cn2c3ccccc3c3ccn4c[n+](-c5ccc(C(F)(F)F)cc5)cc4c32)c(F)c1F.[Cl-]
InChIKey: CODXZMRHRHFICH-UHFFFAOYSA-M
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.41, ALogP 7.09, HBA 2, HBD 0, PSA 13.22, QED 0.1
Compound (SMILES): CCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: SRGXDTXRRBRWOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.41, ALogP 2.1, HBA 7, HBD 2, PSA 111.38, QED 0.78
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)O)s2)c1
InChIKey: IQVFCZXMGASAGI-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 435.55, ALogP 4.3, HBA 5, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCN4CCNCC4)c3)nc2)c1F.Cl.Cl.Cl
InChIKey: NCPIYNGRJGPLEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel expressed in CHO cells at -80 mV holding potential by Qpatch clamp method
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 475.5, ALogP 2.2, HBA 10, HBD 2, PSA 98.59, QED 0.46
Compound (SMILES): CO[C@H]1C[C@H](Oc2cc3nn(C4CCC5(CC4)CN(C(C)=O)C5)cc3cc2C(=O)Nc2cnc3cccnn23)C1
InChIKey: FKRCXWXNDQEWLF-HZCBDIJESA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus infected insect cells using KKARFSRFAGSSPSQSSMVAR as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by LC-MS/MS analysis
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 543.63, ALogP 3.85, HBA 9, HBD 1, PSA 115.88, QED 0.39
Compound (SMILES): CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cncc(C#N)c1
InChIKey: PHMZZTDGCZKZPG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 640.1, ALogP 5.19, HBA 11, HBD 3, PSA 151.87, QED 0.17
Compound (SMILES): CC(C)c1[nH]nc2c(NCc3ccc(-n4cccn4)cc3)nc(SCCCN(C)C)nc12
InChIKey: FVEXCTSKEZHNRT-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 450.62, ALogP 4.32, HBA 8, HBD 2, PSA 87.55, QED 0.21
Compound (SMILES): CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: KBKWHWMPBCWFIA-AWEZNQCLSA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.25, ALogP 1.99, HBA 4, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1.Cl.Cl
InChIKey: XRYVFZXIDAULKH-NVJADKKVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.38, ALogP 1.11, HBA 3, HBD 4, PSA 121.08, QED 0.36
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CN(C)C2)CC1=O
InChIKey: OJRPUEUIXPDQKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 460.59, ALogP 2.13, HBA 8, HBD 1, PSA 82.42, QED 0.58