lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(F)cc3nccnc23)cc(B(O)O)c1)C1CCCCC1
InChIKey: SHYAZUOOJQZHOO-NRFANRHFSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: DVONKOVZRJREAW-QSOLQPGNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 4281.7
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc(OC)c3ccc(OC)cc3n2)cc(B(O)O)c1
InChIKey: ZKJDVZMHDMFDLC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.19
Compound (SMILES): O=c1nc(NCc2ccc(F)c(F)c2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: LYKMLTKZTVBKGJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 382.41, ALogP 3.22, HBA 4, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: FVVBJPQMGSFCKS-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 incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 704.8, ALogP 7.42, HBA 9, HBD 3, PSA 158.42, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)[C@@H](N)CC(=O)O)C2)c(OC(F)F)n1
InChIKey: XNQCSWFBQPKWAE-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 490.51, ALogP 2.64, HBA 6, HBD 3, PSA 134.85, QED 0.49
Compound (SMILES): CN1CCN(C(=O)CN2C(=O)CCc3cc(-c4ccc5nnc(Cc6ccc7ncccc7c6)n5n4)ccc32)CC1
InChIKey: FQVQSFSNABPXIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.64, ALogP 2.98, HBA 8, HBD 0, PSA 99.83, QED 0.33
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCCN2C(=O)C(C)(C)C
InChIKey: AOPVHRDNNHKHGD-CVCOIASMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 480.74, ALogP 6.42, HBA 3, HBD 0, PSA 32.78, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1Br)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: SEVRGDKOKPRWMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 477.34, ALogP 2.02, HBA 6, HBD 2, PSA 110.16, QED 0.58
Compound (SMILES): CN(Cc1cnccc1-c1ccccc1F)C(C#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LOYKNXYHKYYVCZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.39, ALogP 6.62, HBA 3, HBD 0, PSA 39.92, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)CNc1nc(nc3c(C(C)C)cnn13)NCC1(CCCC2)CCNCC1
InChIKey: XLJXDIFFVAKVOS-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.63, ALogP 4.68, HBA 7, HBD 3, PSA 79.17, QED 0.5
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1P(C)(C)=O
InChIKey: NDNFTXRKDTYKEM-WORNYLJVSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant human Bfl-1 (1 to 151 residues) expressed in Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.45, ALogP 3.68, HBA 4, HBD 1, PSA 90.27, QED 0.36
Compound (SMILES): C=CC[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCN1CCOCC1
InChIKey: UPBCEBQLGULQEC-SFTDATJTSA-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 DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490, ALogP 0.94, HBA 5, HBD 4, PSA 115.56, QED 0.26
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccncn1
InChIKey: RNCVJGSTVGZRRM-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 22.71 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.19, ALogP 3.19, HBA 4, HBD 0, PSA 63.16, QED 0.65
Compound (SMILES): CC(C)C[C@@H](N)CC(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FBYXTRGNBXLHMO-OAHLLOKOSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.44, ALogP 3.93, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): N[C@@H](CCN(Cc1ccccc1OCC#Cc1ccccc1)Cc1ccccc1OCC#Cc1ccccc1)C(=O)O
InChIKey: ANMKOVPNIWFYFP-XIFFEERXSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 in HEK293 cells assessed as reduction in glutamine uptake preincubated for 5 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 558.68, ALogP 5.35, HBA 5, HBD 2, PSA 85.02, QED 0.23
Compound (SMILES): CC(C)NC1Cc2cc(C(F)(F)F)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: ZPUDQBPOJFRKLB-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 485.55, ALogP 5.25, HBA 6, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(F)c(Cl)c1
InChIKey: UEQMJDSTZLVUDP-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 70.64 nM (pChEMBL 7.150000095367432)
Descriptors: MW 423.88, ALogP 4.6, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(Cl)c(OCc3cccc(Br)c3)ccc12
InChIKey: DFTUBQQAFIHRFN-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Homo sapiens
UniProt: P40879
Assay: Inhibition of DRA (unknown origin) expressed in FRT cells coexpressing iodide-sensitive YFP assessed as reduction in iodine flux measured after 10 mins by fluorescence based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 437.67, ALogP 4.72, HBA 4, HBD 1, PSA 76.74, QED 0.58
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1ccc(F)cc1
InChIKey: GPQLUQVDNKMFQO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 69.52 nM (pChEMBL 7.159999847412109)
Descriptors: MW 368.41, ALogP 4.37, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: OCLXYEAGJPJYDU-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CNC2)c(OC(F)F)n1
InChIKey: FPSBJDJNQIVNIK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 375.42, ALogP 3.59, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2ncsc2-c2cc3c(-c4ccc5cn[nH]c5c4)nnc-3co2)cc1
InChIKey: KFAYHIZXIKHDQW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 420.46, ALogP 5.38, HBA 7, HBD 1, PSA 104.28, QED 0.41
Compound (SMILES): NCc1cccc(NCc2cccc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: WPZCHXYUMZAOAU-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.4, ALogP 3.83, HBA 4, HBD 4, PSA 95.58, QED 0.54
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)cc(F)c1)NC2(C)C
InChIKey: FUJCLFTZQQVDRV-WQVCFCJDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: FJDNVBRFENJLBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8406 nM (pChEMBL 5.079999923706055)
Descriptors: MW 520.39, ALogP 2.86, HBA 8, HBD 3, PSA 159.06, QED 0.33
Compound (SMILES): CCCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccc4c(NC(=O)C5CC5)n[nH]c4c3)ccc21
InChIKey: MPJYLHJRAJOAMD-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 523.61, ALogP 6.57, HBA 4, HBD 3, PSA 91.81, QED 0.21
Compound (SMILES): CCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: FYOWFOVXGJCIFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 424.89, ALogP 3.54, HBA 6, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN(C)C4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)N1CC(C)(C)F
InChIKey: HGUOZVATCZHXEV-CSIJRWDJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 790, ALogP 5.62, HBA 9, HBD 2, PSA 121.01, QED 0.21
Compound (SMILES): Cc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCCC3.Cl
InChIKey: FNJARTXHBQXGAV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 304.39, ALogP 4.8, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): CC(C)(C)[C@H](NC(=O)OCc1cccnc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCCNC1=O)C2(C)C
InChIKey: SPIBKCCONSJUSM-RCTKEMKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 552.68, ALogP 2.13, HBA 7, HBD 3, PSA 153.52, QED 0.45
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(C4COC4)c3c2)CC1
InChIKey: AJIHOGXFBFSFKE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 529.6, ALogP 4.85, HBA 7, HBD 2, PSA 74.24, QED 0.33
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: FWENCTJTILIUOZ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.33, ALogP 5.26, HBA 3, HBD 2, PSA 69.22, QED 0.51
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: ODCDWCGYADGUFU-VLUGMDAFSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 794.04, ALogP 2.4, HBA 12, HBD 8, PSA 207.63, QED 0.13
Compound (SMILES): O=c1cc(-c2cn(Cc3ccccc3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: BMIWEBKOGMVKTC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.4, ALogP 4.87, HBA 5, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): NC(=O)CCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: VKWLZZPUWHEION-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 705.26, ALogP 6.11, HBA 10, HBD 2, PSA 137.07, QED 0.1
Compound (SMILES): COc1ccccc1N1CCC(n2c(=O)n(Cc3ccccc3C(F)(F)F)c3ccccc32)CC1
InChIKey: JZHKTWUPQVLAHV-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.52, ALogP 5.72, HBA 5, HBD 0, PSA 39.4, QED 0.37
Compound (SMILES): COc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2ccc3c(c2)OCO3)c1
InChIKey: ZHJQDUDOIPSWTP-DHIUTWEWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 237.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.51, ALogP 2.82, HBA 8, HBD 0, PSA 99.02, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N(Cc2ccccc2)CC(=O)N1
InChIKey: RXPMTHHMJAGEOQ-HFLBTKGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 706.8, ALogP -1.46, HBA 9, HBD 7, PSA 246.36, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(=O)ccoc3c2)cc1
InChIKey: MBVWGVDBVATASW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 837.2 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.35, ALogP 2.02, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: KIKHKGXARZRHDR-DQNSRKNCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wildtype human THP1-Dual cells assessed as IRF activation incubated for 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: EC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 690.49, ALogP -1.62, HBA 20, HBD 7, PSA 320.42, QED 0.12
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2nc3ccc(F)c(F)c3[nH]2)c2ncn(C(C)C)c2n1
InChIKey: DCTODZNTFHJKGP-LLVKDONJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 430.46, ALogP 3.36, HBA 8, HBD 4, PSA 116.57, QED 0.34
Compound (SMILES): CC(C)[C@@H](CO)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RURKBKWBYCPAPK-WMDVUDLISA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in HEK293 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.75, ALogP 4.89, HBA 6, HBD 2, PSA 101.93, QED 0.37
Compound (SMILES): CO[C@H](c1c(Nc2ccc([C@@H](C(F)F)N(C)C(=O)C3CCN(C(=O)CO)CC3)cc2)cnc2sc(C)nc12)C(F)F
InChIKey: VGDWPJCTTRNTSX-XZOQPEGZSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 597.64, ALogP 4.69, HBA 8, HBD 2, PSA 107.89, QED 0.33
Compound (SMILES): COCc1cnc2c(-c3nc4c(C)cc(OCCNS(=O)(=O)c5ccccc5)cc4s3)cc(C)cc2n1
InChIKey: CIKDQXVPWZXJQU-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 534.66, ALogP 5.03, HBA 8, HBD 1, PSA 103.3, QED 0.26
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C#N)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: ODJYOEFFPIQYEF-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.56, ALogP 1.9, HBA 9, HBD 2, PSA 144.09, QED 0.35
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: AXTVVRKBPMSLAV-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 incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 489.55, ALogP 5.31, HBA 7, HBD 2, PSA 112.25, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc(NC(=O)Nc4ccc5c(c4)COC5=O)cc3)nc(N3CCOCC3)n2)CC1
InChIKey: NILMLDSQOOZQDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 165.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 616.68, ALogP 3.75, HBA 11, HBD 2, PSA 151.35, QED 0.4
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)NC4(C(=O)O)COC4)CC[C@]3(C)CC[C@]12C
InChIKey: AUHRUEHUYMZCBM-LLYXLEJJSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 564.72, ALogP 5.52, HBA 5, HBD 4, PSA 124.96, QED 0.36
Compound (SMILES): CCS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: BOSQJGSKVSZRJK-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.43, ALogP 0.93, HBA 6, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): Cc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: QYHRZIQZKYOZPD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 0.99 nM (pChEMBL 9)
Descriptors: MW 326.42, ALogP 4.72, HBA 5, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): Cc1cccc(-c2c(NC(=O)/C=C/CN(C)C)ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: JXWQISPUKBAERI-IZZDOVSWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 14.89 nM (pChEMBL 7.829999923706055)
Descriptors: MW 596.11, ALogP 7.78, HBA 6, HBD 2, PSA 79.38, QED 0.16
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2
InChIKey: IKPNRMYDOSNVAU-QEJBIBHGSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 457.84, ALogP 3.87, HBA 6, HBD 1, PSA 86.48, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: MKRASBLHKPMOJK-JLNUWYKLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 731.68
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(OC)c1
InChIKey: NZXNFOMBSPKJHH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.48, ALogP 4.18, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CCS(=O)(=O)n1cc(-c2nc(Nc3ccc(N4CCN(CCCCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c2ccccc21
InChIKey: NFLKKMOHWZTOPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as dissociation constant incubated for 10 mins under dark condition by MST analysis
Measurement: Kd = 240.2 nM (pChEMBL 6.619999885559082)
Descriptors: MW 900, ALogP 6.53, HBA 12, HBD 3, PSA 178.94, QED 0.08
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: QXWVBDLDSADHIQ-HNNXBMFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.39, ALogP 2.04, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(C)cc1.Cl.Cl
InChIKey: SVVQPGOSHOCUNX-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 298.43, ALogP 3.23, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CC(C)(O)C#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CC3)cc2c1
InChIKey: SMKYXZXNFIRFNY-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.48, ALogP 5.36, HBA 4, HBD 1, PSA 50.94, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N)nc2N)ccc1C
InChIKey: GKUWOXQVEIGKGS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using DHF as substrate measured for 1 hr in presence of NADPH by absorbance based assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 230.27, ALogP 1.63, HBA 5, HBD 2, PSA 87.05, QED 0.82
Compound (SMILES): COC(C)(C)c1nc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)c(F)cnc2[nH]1
InChIKey: WHWIYXAOILIRIP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 in human SN12C cells assessed as luciferase activity by Bright-Glo luminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.48, ALogP 4.48, HBA 6, HBD 2, PSA 106.36, QED 0.4
Compound (SMILES): CCc1nn(C(C)c2nn(-c3cccc(S(C)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: RBYNBFAOWCZIOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496, ALogP 3.98, HBA 9, HBD 1, PSA 121.58, QED 0.39
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cccc(F)c4)ccc(c23)C1=O
InChIKey: NHROQLIVKZDPFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to recombinant PLK1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 17540 nM (pChEMBL 4.760000228881836)
Descriptors: MW 455.51, ALogP 2.62, HBA 5, HBD 1, PSA 86.79, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2cncc3c2CCCC3)cc1
InChIKey: DUPAAQKOTAHNMD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 234.3, ALogP 3.5, HBA 2, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc(-c2cnc3nc[nH]c3c2)c1F
InChIKey: GMSPUWHNSXIMEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 321.36, ALogP 3.78, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): Cc1cc(C)[n+](-c2cccc(S(N)(=O)=O)c2)c(C)c1
InChIKey: SBFBNBRXNOROCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 277.37, ALogP 1.54, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(C(=O)c3c[nH]cn3)CC2)c2ccccc21
InChIKey: QXFKPPSSRDEMGL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 354.41, ALogP 1.86, HBA 5, HBD 1, PSA 78.53, QED 0.83
Compound (SMILES): CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1nc(C2CCOC2)c(C)s1
InChIKey: OIKAZZDENSZNNY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of 10-His tagged recombinant TYK2 JH2 domain (575 to 876 residues) (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 370.48, ALogP 3.49, HBA 6, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC(C)C(=O)Nc1nc2cc(-c3ccc4c(c3)c(C(=O)N[C@H](C)c3cccc(F)c3)cn4C)ccn2n1
InChIKey: WPOMDFBNOALBRN-QGZVFWFLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 3482 nM (pChEMBL 5.460000038146973)
Descriptors: MW 498.56, ALogP 5.11, HBA 6, HBD 2, PSA 93.32, QED 0.34
Compound (SMILES): Cc1nc2ccccc2c(=O)n1N1C(=O)c2ccccc2S1(=O)=O
InChIKey: NLPUJFWOUGXNPD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-pNA as substrate measured for 10 mins by spectrophotometric analysis
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 341.35, ALogP 1.19, HBA 6, HBD 0, PSA 89.34, QED 0.66
Compound (SMILES): O=C(O)CCc1cccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: KXYHYIDMUQJBBC-UHFFFAOYSA-N
Target: Heat shock protein 105 kDa (SINGLE PROTEIN), Homo sapiens
UniProt: Q92598
Assay: Inhibition of Hsp110 (unknown origin) binding to ATP assessed as dissociation constant (Rvb = 3.37 microM)
Measurement: Kd = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 490.87, ALogP 5.88, HBA 3, HBD 3, PSA 95.5, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)[C@H](N)CC(C)C)ccc1-c1ccnc2[nH]ccc12
InChIKey: BLEFUFUDENOWLL-GOSISDBHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.44, ALogP 3.85, HBA 3, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccccc2)NC1=O
InChIKey: BMPMBSZKERPZRX-UUDUCULLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 602.82, ALogP 4.92, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccccc4)CCCCC3)c2c1
InChIKey: SJWQDWOZXZYEIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 114.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 434.54, ALogP 4.36, HBA 3, HBD 4, PSA 95.25, QED 0.44
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N23)[C@H](O)O1
InChIKey: ORBZCGMLHAHSPL-WWMOSFEBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 (unknown origin) by fluorescence based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 495.49, ALogP -0.39, HBA 8, HBD 3, PSA 158.24, QED 0.48
Compound (SMILES): COCCCn1nc(Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c2ccc(N3CCN(C)CC3)cc21
InChIKey: VCZZFSMQKWUKCZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 545.64, ALogP 5.31, HBA 7, HBD 2, PSA 74.24, QED 0.24
Compound (SMILES): O=C(NO)c1ccc(NCc2cc(-c3cccc(Br)c3)cn3ccnc23)cc1
InChIKey: WJLULVQIWPJRKI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 25.72 nM (pChEMBL 7.590000152587891)
Descriptors: MW 437.3, ALogP 4.49, HBA 5, HBD 3, PSA 78.66, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc(CNC(=O)NCC(C)C)cc2)cc(OC)c1
InChIKey: JBADAJIFJPPDDW-JXMROGBWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 14.28 nM (pChEMBL 7.840000152587891)
Descriptors: MW 368.48, ALogP 4.33, HBA 3, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): CN1CCCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)CC1
InChIKey: MXXTYUZWSCHXHO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.56, ALogP 5.19, HBA 5, HBD 3, PSA 75.87, QED 0.32
Compound (SMILES): CC(C)CC(=O)N[C@H](CCSC(F)(F)F)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C
InChIKey: WCTYFDPORNSTQS-FAPRTFLMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 771.94, ALogP 2.45, HBA 9, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): N#Cc1ccccc1/C=N/OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: GODKSMIAYMONRS-DNTJNYDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 398.23, ALogP 2.7, HBA 6, HBD 1, PSA 122.61, QED 0.48
Compound (SMILES): CCCOc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: MJFSEFGEHQXXFB-ONEGZZNKSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 300.31, ALogP 1.78, HBA 4, HBD 2, PSA 84.5, QED 0.64
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](NC(=O)/C=C/C(=O)OCC)C(=C)[C@@H]3C[C@H]12
InChIKey: SSVIPPTYDMCWFY-OOBQHSNVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.45, ALogP 2.45, HBA 5, HBD 1, PSA 81.7, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(-c4ccc(OC)c(OC)c4)c3c2N)cc1
InChIKey: YQZQARPZTDYLGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM-1 (unknown origin)
Measurement: IC50 = 12163 nM (pChEMBL 4.920000076293945)
Descriptors: MW 571.66, ALogP 6.51, HBA 9, HBD 2, PSA 114.16, QED 0.21
Compound (SMILES): O=C(NCC1CCOCC1)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: LZCFFCOCOIDXBG-OWOJBTEDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 380.44, ALogP 4.13, HBA 4, HBD 2, PSA 68.82, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(C(F)(F)F)c(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)s1
InChIKey: UWSKTUVIGOURLB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant full length his tagged PI4KB (unknown origin) incubated for 10 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486.5, ALogP 5.42, HBA 8, HBD 4, PSA 124.44, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)C(C)CNS2(=O)=O
InChIKey: IYCLIOUFNYKPIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 211.29, ALogP 1.39, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc(C(C)C)cc3)cc2)c1
InChIKey: KIQDYNHZDNLJSI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.67, ALogP 6.7, HBA 2, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): Nc1nc(=O)c2[nH]cnc2n1Cc1ccccc1
InChIKey: UJWQAQNEDXCVDP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 241.25, ALogP 0.75, HBA 5, HBD 2, PSA 89.59, QED 0.69
Compound (SMILES): CC(C)CNC(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)c(F)c1
InChIKey: DZHCGLKLICTKQV-HWKANZROSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 6.72 nM (pChEMBL 8.170000076293945)
Descriptors: MW 356.4, ALogP 4.5, HBA 3, HBD 2, PSA 59.59, QED 0.78
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1
InChIKey: CHCRNUSFDLTSCW-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 431.5, ALogP 1.58, HBA 7, HBD 2, PSA 111.07, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QSFWINATQNXDQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.82, ALogP 0.74, HBA 5, HBD 3, PSA 127.59, QED 0.52
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cc([N+](=O)[O-])ccc1O
InChIKey: UVDLTUJKKWXLBG-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.39, ALogP 4.65, HBA 4, HBD 1, PSA 66.61, QED 0.54
Compound (SMILES): Cl.Cn1nc(COCc2ccccc2F)c2c1CCN(Cc1ccc(COc3ccc(CCC(=O)O)cc3)cc1)C2
InChIKey: OMJIRHVJMPWHSG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.64, ALogP 5.43, HBA 6, HBD 1, PSA 76.82, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cc3c(cc2F)/C(=C/c2cnc[nH]2)C(=O)N3)no1
InChIKey: JONQUMQPDHVLAK-QCDXTXTGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 410.41, ALogP 3.97, HBA 5, HBD 4, PSA 124.94, QED 0.49
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(Br)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: HPOOZLXEYDPHFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 641.5, ALogP 7.73, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): CCCNc1nc2oc(C)c(C(=O)NNC(=O)c3cc4ccccc4oc3=O)c2c(=O)n1-c1ccccc1
InChIKey: CXPJUIJCTVGIEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using TMB as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by ELISA analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 513.51, ALogP 3.29, HBA 9, HBD 3, PSA 148.47, QED 0.23